MMsINC Database Search


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MMsINC code: MMs03790591

Type: Neutral
Formula: C₁₉H₂₂ClN₃O

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C19H22ClN3O/c1-14-6-5-8-17(15(14)2)21-19(24)23-12-10-22(11-13-23)18-9-4-3-7-16(18)20/h3-9H,10-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.49 kcal/mol

Physical Properties
Molecular Weight: 343.858 g/mol	logS: -4.56147	SlogP: 4.31094	Reactive groups: 0

Topological Properties
Globularity: 0.0614455	Sterimol/B1: 2.29494	Sterimol/B2: 3.80903	Sterimol/B3: 4.73052
Sterimol/B4: 6.09234	Sterimol/L: 17.7104

Surface and Volume Properties
Accessible surface: 593.835	Positive charged surface: 358.728	Negative charged surface: 235.107	Volume: 334.125
Hydrophobic surface: 555.749	Hydrophilic surface: 38.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.