MMsINC Database Search


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MMsINC code: MMs00130277

Type: Neutral
Formula: C₁₉H₂₂ClN₃O

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)c2cccc(C)c2C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.586 kcal/mol

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

Topological Properties
Globularity: 0.0609716	Sterimol/B1: 2.99303	Sterimol/B2: 3.7402	Sterimol/B3: 4.01388
Sterimol/B4: 4.78732	Sterimol/L: 18.7071

Surface and Volume Properties
Accessible surface: 601.761	Positive charged surface: 357.892	Negative charged surface: 243.868	Volume: 331.75
Hydrophobic surface: 558.368	Hydrophilic surface: 43.393

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.