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2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[2-[[(E)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide

Formula:C27H28N7O5Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[2-[[(E)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide is not a drug-like molecule.
MolName2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[2-[[(E)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide
MolecularFormulaC27H28N7O5Br
SmilesNC(Cc1cnc[nH]1)C(NC(Cc(cc1)cc(O)c1O)C(NCC(N/C=C/c1c[nH]c2c1ccc(Br)c2)=O)=O)=O
InChIInChI=1S/C27H28BrN7O5/c28-17-2-3-19-16(11-32-21(19)9-17)5-6-31-25(38)13-33-27(40)22(7-15-1-4-23(36)24(37)8-15)35-26(39)20(29)10-18-12-30-14-34-18/h1-6,8-9,11-12,14,20,22,32,36-37H,7,10,13,29H2,(H,30,34)(H,31,38)(H,33,40)(H,35,39)
InChIKCPVIHXZWYJGUHZ-UHFFFAOYSA-N
TotalMolweight610.467
Molweight610.467
MonoisotopicMass609.133529
CLogP0.118
CLogS-4.208
H Acceptors12
H Donors8
TotalSurfaceArea425.54
Relative PSA0.36171
PolarSurfaceArea198.25
Druglikeness0.62811
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.525
Fragments1
Non HAtoms40
NonCHAtoms13
Electronegative Atoms13
StereoCenters2
Rotatable Bond11
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms20
Sp3Atoms8
Amides3
Amines1
AlkylAmines1
Aromatic Nitrogens3
BasicNitrogens2
StereoConunknown chirality

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