MMsINC Database Search


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MMsINC code: MMs02194830

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C19H16ClN3O/c1-2-13-3-9-17(21-11-13)14-4-6-15(7-5-14)19(24)23-18-10-8-16(20)12-22-18/h3-12H,2H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.769 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -4.95501	SlogP: 4.61167	Reactive groups: 0

Topological Properties
Globularity: 0.00846493	Sterimol/B1: 2.02012	Sterimol/B2: 3.43235	Sterimol/B3: 3.67013
Sterimol/B4: 4.35874	Sterimol/L: 21.7089

Surface and Volume Properties
Accessible surface: 599.338	Positive charged surface: 329.6	Negative charged surface: 264.56	Volume: 318.375
Hydrophobic surface: 507.606	Hydrophilic surface: 91.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.