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3,6-diamino-N-[[(8E)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide

Formula:C25H44N14O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3,6-diamino-N-[[(8E)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide is not a drug-like molecule.
MolName3,6-diamino-N-[[(8E)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide
MolecularFormulaC25H44N14O8
SmilesNCCCC(CC(NCC(C(N/C(/C(NC(C1NC(N)=NCC1)C(NCC(C(NC1CO)=O)N)=O)=O)=C/NC(N)=O)=O)NC1=O)=O)N
InChIInChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,
InChIKJNIIDKODPGHQSS-UHFFFAOYSA-N
TotalMolweight668.714
Molweight668.714
MonoisotopicMass668.346656
CLogP-9.1605
CLogS-1.574
H Acceptors22
H Donors14
TotalSurfaceArea497.9
Relative PSA0.57024
PolarSurfaceArea378.42
Druglikeness4.4994
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.42553
Fragments1
Non HAtoms47
NonCHAtoms22
Electronegative Atoms22
StereoCenters6
Rotatable Bond10
Rings Closures2
Small Rings1
Sp3Atoms19
Amides8
Amines3
AlkylAmines3
BasicNitrogens4
StereoConunknown chirality

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