MMsINC Database Search


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MMsINC code: MMs00408144

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(C(C)C)C(=O)C

InChI:

InChI=1/C14H16ClN3O2/c1-9(2)18(10(3)19)8-13-16-14(17-20-13)11-4-6-12(15)7-5-11/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4608 kcal/mol

Physical Properties
Molecular Weight: 293.754 g/mol	logS: -4.61994	SlogP: 3.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0755458	Sterimol/B1: 2.19534	Sterimol/B2: 2.27125	Sterimol/B3: 4.74862
Sterimol/B4: 6.22738	Sterimol/L: 16.0588

Surface and Volume Properties
Accessible surface: 517.17	Positive charged surface: 268.886	Negative charged surface: 248.284	Volume: 268.25
Hydrophobic surface: 401.013	Hydrophilic surface: 116.157

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.