MMsINC Database Search


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

MMsINC code: MMs03694959

Type: Neutral
Formula: C₂₁H₁₉Cl₂NO₂

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)CNc1ccc(Cl)cc1

InChI:

InChI=1/C21H19Cl2NO2/c1-25-20-12-16(13-24-18-9-7-17(22)8-10-18)11-19(23)21(20)26-14-15-5-3-2-4-6-15/h2-12,24H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.035 kcal/mol

Physical Properties
Molecular Weight: 388.294 g/mol	logS: -6.28648	SlogP: 6.7259	Reactive groups: 0

Topological Properties
Globularity: 0.0379755	Sterimol/B1: 2.34186	Sterimol/B2: 3.3021	Sterimol/B3: 4.00264
Sterimol/B4: 8.33896	Sterimol/L: 21.6435

Surface and Volume Properties
Accessible surface: 669.145	Positive charged surface: 360.318	Negative charged surface: 308.828	Volume: 361
Hydrophobic surface: 635.342	Hydrophilic surface: 33.803

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.