MMsINC Database Search


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

MMsINC code: MMs00873950

Type: Neutral
Formula: C₂₀H₁₅Cl₂NO

SMILES:

Clc1ccc(cc1)C1OC(c2cc(Cl)ccc2N1)c1ccccc1

InChI:

InChI=1/C20H15Cl2NO/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-20)13-4-2-1-3-5-13/h1-12,19-20,23H/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3634 kcal/mol

Physical Properties
Molecular Weight: 356.252 g/mol	logS: -6.33149	SlogP: 6.4147	Reactive groups: 0

Topological Properties
Globularity: 0.136503	Sterimol/B1: 2.17512	Sterimol/B2: 3.26565	Sterimol/B3: 4.58625
Sterimol/B4: 9.21185	Sterimol/L: 15.5019

Surface and Volume Properties
Accessible surface: 594.264	Positive charged surface: 255.367	Negative charged surface: 338.897	Volume: 322.25
Hydrophobic surface: 576.647	Hydrophilic surface: 17.617

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.