MMsINC Database Search


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MMsINC code: MMs00335463

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCCC(=O)NC(C)C

InChI:

InChI=1/C15H18ClN3O2/c1-10(2)17-13(20)4-3-5-14-18-15(19-21-14)11-6-8-12(16)9-7-11/h6-10H,3-5H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4623 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -4.86373	SlogP: 3.23727	Reactive groups: 0

Topological Properties
Globularity: 0.0348873	Sterimol/B1: 2.68061	Sterimol/B2: 3.88895	Sterimol/B3: 4.18616
Sterimol/B4: 4.2997	Sterimol/L: 19.751

Surface and Volume Properties
Accessible surface: 588.291	Positive charged surface: 338.737	Negative charged surface: 249.554	Volume: 287.625
Hydrophobic surface: 456.954	Hydrophilic surface: 131.337

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.