MMsINC Database Search


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MMsINC code: MMs01206699

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc2nc(nc(N3CCOCC3)c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H18ClN3O/c1-13-2-4-14(5-3-13)18-21-17-12-15(20)6-7-16(17)19(22-18)23-8-10-24-11-9-23/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.685 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -6.55844	SlogP: 4.09522	Reactive groups: 0

Topological Properties
Globularity: 0.0593461	Sterimol/B1: 3.57728	Sterimol/B2: 3.57933	Sterimol/B3: 4.50836
Sterimol/B4: 8.70889	Sterimol/L: 14.3748

Surface and Volume Properties
Accessible surface: 580.466	Positive charged surface: 347.343	Negative charged surface: 223.991	Volume: 323.625
Hydrophobic surface: 533.494	Hydrophilic surface: 46.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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.