MMsINC Database Search


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MMsINC code: MMs00957940

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)C1(CCCC1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C23H25ClN2O/c1-17-16-18-6-2-3-7-21(18)26(17)15-14-25-22(27)23(12-4-5-13-23)19-8-10-20(24)11-9-19/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1794 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -5.95035	SlogP: 5.49772	Reactive groups: 0

Topological Properties
Globularity: 0.0629406	Sterimol/B1: 2.09121	Sterimol/B2: 2.29388	Sterimol/B3: 4.82357
Sterimol/B4: 10.4502	Sterimol/L: 15.9466

Surface and Volume Properties
Accessible surface: 648.346	Positive charged surface: 352.696	Negative charged surface: 290.184	Volume: 378.375
Hydrophobic surface: 616.237	Hydrophilic surface: 32.109

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.