MMsINC Database Search


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MMsINC code: MMs00534098

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C23H17ClN2O2/c24-18-12-6-4-10-16(18)14-25-23(28)22(27)20-17-11-5-7-13-19(17)26-21(20)15-8-2-1-3-9-15/h1-13,26H,14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.16 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -7.04963	SlogP: 5.2538	Reactive groups: 0

Topological Properties
Globularity: 0.0589753	Sterimol/B1: 2.52163	Sterimol/B2: 3.39777	Sterimol/B3: 3.56623
Sterimol/B4: 11.168	Sterimol/L: 16.7462

Surface and Volume Properties
Accessible surface: 640.659	Positive charged surface: 321.332	Negative charged surface: 314.946	Volume: 363.75
Hydrophobic surface: 556.426	Hydrophilic surface: 84.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.