MMsINC Database Search


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MMsINC code: MMs01031939

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc2c(n(nc2-c2ccccc2)CC(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H16ClN3O2/c21-15-8-9-18-17(11-15)20(14-5-2-1-3-6-14)23-24(18)13-19(25)22-12-16-7-4-10-26-16/h1-11H,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9643 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -6.38312	SlogP: 4.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0422654	Sterimol/B1: 2.79409	Sterimol/B2: 3.00199	Sterimol/B3: 3.80472
Sterimol/B4: 9.30764	Sterimol/L: 18.4631

Surface and Volume Properties
Accessible surface: 644.121	Positive charged surface: 311.865	Negative charged surface: 326.757	Volume: 338.125
Hydrophobic surface: 564.017	Hydrophilic surface: 80.104

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.