MMsINC Database Search


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MMsINC code: MMs01718369

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1CC(=O)NCc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C20H19Cl2N3O/c1-13-17(14(2)25(24-13)15-7-4-3-5-8-15)12-23-20(26)11-16-18(21)9-6-10-19(16)22/h3-10H,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6716 kcal/mol

Physical Properties
Molecular Weight: 388.298 g/mol	logS: -5.60965	SlogP: 4.92121	Reactive groups: 0

Topological Properties
Globularity: 0.0341329	Sterimol/B1: 2.08266	Sterimol/B2: 3.18731	Sterimol/B3: 3.4383
Sterimol/B4: 8.52391	Sterimol/L: 19.1438

Surface and Volume Properties
Accessible surface: 648.008	Positive charged surface: 317.065	Negative charged surface: 330.943	Volume: 357
Hydrophobic surface: 593.797	Hydrophilic surface: 54.211

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.