1-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Formula:C27H21N3O4 Mutagenic:low Tumorigenic:none Reproductive Effective:none 1-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-9H-pyrido[3,4-b]indole-3-carboxamide is a drug-like molecule.

MolName	1-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
MolecularFormula	C27H21N3O4
Smiles	O[C@H](CNC(c1nc(-c(cc2)cc3c2OCO3)c2[nH]c(cccc3)c3c2c1)=O)c1ccccc1
InChI	InChI=1S/C27H21N3O4/c31-22(16-6-2-1-3-7-16)14-28-27(32)21-13-19-18-8-4-5-9-20(18)29-26(19)25(30-21)17-10-11-23-24(12-17)34-15-33-23/h1-13,22,29,31H,14-15H2,(H,28,32)/t22-/m1/s1
InChIK	WHPXAYLOHRXNTR-JOCHJYFZSA-N
TotalMolweight	451.481
Molweight	451.481
MonoisotopicMass	451.153207
CLogP	4.1475
CLogS	-6.252
H Acceptors	7
H Donors	3
TotalSurfaceArea	332.39
Relative PSA	0.24838
PolarSurfaceArea	96.47
Druglikeness	3.0846
Mutagenic	low
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.47059
Fragments	1
Non HAtoms	34
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	1
Rotatable Bond	5
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	25
Sp3Atoms	6
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
StereoCon	this enantiomer

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1 - 1-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-9H-pyrido[3,4-b]indole-3-carboxamide | 2 - 1-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

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