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MMsINC code: MMs01066576

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C19H18ClN3O/c1-2-23(13-14-6-4-3-5-7-14)19(24)18-12-17(21-22-18)15-8-10-16(20)11-9-15/h3-12H,2,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9381 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.23856	SlogP: 4.6588	Reactive groups: 0

Topological Properties
Globularity: 0.05815	Sterimol/B1: 2.30475	Sterimol/B2: 3.25896	Sterimol/B3: 4.18571
Sterimol/B4: 8.32669	Sterimol/L: 18.0319

Surface and Volume Properties
Accessible surface: 580.767	Positive charged surface: 294.789	Negative charged surface: 285.978	Volume: 323.375
Hydrophobic surface: 494.186	Hydrophilic surface: 86.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.