MMsINC Database Search


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

MMsINC code: MMs02872188

Type: Neutral
Formula: C₂₃H₂₃Cl₂NO₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1Cl)CNc1ccc(cc1)CC

InChI:

InChI=1/C23H23Cl2NO2/c1-3-16-8-10-19(11-9-16)26-14-17-12-21(25)23(22(13-17)27-2)28-15-18-6-4-5-7-20(18)24/h4-13,26H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.481 kcal/mol

Physical Properties
Molecular Weight: 416.348 g/mol	logS: -7.27562	SlogP: 7.28827	Reactive groups: 0

Topological Properties
Globularity: 0.0430409	Sterimol/B1: 3.8505	Sterimol/B2: 4.20869	Sterimol/B3: 4.80615
Sterimol/B4: 6.81877	Sterimol/L: 22.4871

Surface and Volume Properties
Accessible surface: 724.006	Positive charged surface: 410.308	Negative charged surface: 313.699	Volume: 394.625
Hydrophobic surface: 677.524	Hydrophilic surface: 46.482

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.