MMsINC Database Search


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MMsINC code: MMs00269654

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N(C1CC(Nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C23H21ClN2O/c1-16-15-22(20-9-5-6-10-21(20)25-16)26(19-7-3-2-4-8-19)23(27)17-11-13-18(24)14-12-17/h2-14,16,22,25H,15H2,1H3/t16-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.906 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -6.22535	SlogP: 6.0277	Reactive groups: 0

Topological Properties
Globularity: 0.231136	Sterimol/B1: 2.37269	Sterimol/B2: 3.72443	Sterimol/B3: 5.92463
Sterimol/B4: 7.31505	Sterimol/L: 14.8878

Surface and Volume Properties
Accessible surface: 598.761	Positive charged surface: 322.454	Negative charged surface: 276.307	Volume: 361.875
Hydrophobic surface: 545.009	Hydrophilic surface: 53.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.