MMsINC Database Search


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MMsINC code: MMs00787144

Type: Neutral
Formula: C₂₅H₂₅ClN₂O

SMILES:

Clc1cc(ccc1C)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25ClN2O/c1-19-12-13-22(18-23(19)26)25(29)28-16-14-27(15-17-28)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.149 kcal/mol

Physical Properties
Molecular Weight: 404.941 g/mol	logS: -5.90231	SlogP: 5.29132	Reactive groups: 0

Topological Properties
Globularity: 0.09398	Sterimol/B1: 3.92901	Sterimol/B2: 4.1276	Sterimol/B3: 5.54403
Sterimol/B4: 6.29028	Sterimol/L: 17.6436

Surface and Volume Properties
Accessible surface: 672.333	Positive charged surface: 387.284	Negative charged surface: 285.049	Volume: 398.5
Hydrophobic surface: 638.725	Hydrophilic surface: 33.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00787145
CHEMBRIDGE-ZINC04802696