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MMsINC code: MMs02272008

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1Cn1nc2c(cc(C)c(C)c2C(O)=O)c1C

InChI:

InChI=1/C18H17ClN2O2/c1-10-8-14-12(3)21(9-13-6-4-5-7-15(13)19)20-17(14)16(11(10)2)18(22)23/h4-8H,9H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.101 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -5.29443	SlogP: 4.62786	Reactive groups: 0

Topological Properties
Globularity: 0.102964	Sterimol/B1: 3.00873	Sterimol/B2: 3.09125	Sterimol/B3: 4.82231
Sterimol/B4: 7.43362	Sterimol/L: 14.0234

Surface and Volume Properties
Accessible surface: 546.018	Positive charged surface: 286.371	Negative charged surface: 254.693	Volume: 306
Hydrophobic surface: 433.106	Hydrophilic surface: 112.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02272009
NCID-ZINC01625180