MMsINC Database Search


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MMsINC code: MMs02011347

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(=O)c2c3c(n(C)c2C)cccc3)ccc1C

InChI:

InChI=1/C19H17ClN2O2/c1-11-8-9-13(10-15(11)20)21-19(24)18(23)17-12(2)22(3)16-7-5-4-6-14(16)17/h4-10H,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1428 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.07828	SlogP: 4.62914	Reactive groups: 0

Topological Properties
Globularity: 0.0855874	Sterimol/B1: 3.09781	Sterimol/B2: 4.78524	Sterimol/B3: 5.75276
Sterimol/B4: 5.79437	Sterimol/L: 16.2264

Surface and Volume Properties
Accessible surface: 591.778	Positive charged surface: 307.058	Negative charged surface: 279.672	Volume: 319.375
Hydrophobic surface: 521.108	Hydrophilic surface: 70.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.