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IBS-ZINC04086866

MMsINC code: MMs01879813

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O3/c23-19(11-10-15-13-21-17-9-5-4-8-16(15)17)22-18(20(24)25)12-14-6-2-1-3-7-14/h1-9,13,18,21H,10-12H2,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8862 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -3.84996	SlogP: 1.57784	Reactive groups: 0

Topological Properties
Globularity: 0.0770704	Sterimol/B1: 2.50484	Sterimol/B2: 3.1757	Sterimol/B3: 4.1262
Sterimol/B4: 8.78785	Sterimol/L: 15.6801

Surface and Volume Properties
Accessible surface: 599.574	Positive charged surface: 338.524	Negative charged surface: 255.846	Volume: 327.75
Hydrophobic surface: 438.876	Hydrophilic surface: 160.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01879812
IBS-ZINC04086866