MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00703596

Type: Neutral
Formula: C₂₂H₂₀ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2-c2ccccc2)(C)C)cc1

InChI:

InChI=1/C22H20ClNO2/c1-22(2,26-18-14-12-17(23)13-15-18)21(25)24-20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.107 kcal/mol

Physical Properties
Molecular Weight: 365.86 g/mol	logS: -7.24678	SlogP: 5.8031	Reactive groups: 0

Topological Properties
Globularity: 0.0756699	Sterimol/B1: 1.969	Sterimol/B2: 3.38648	Sterimol/B3: 4.67545
Sterimol/B4: 8.15499	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 605.194	Positive charged surface: 299.163	Negative charged surface: 302.065	Volume: 350.125
Hydrophobic surface: 552.286	Hydrophilic surface: 52.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.