MMsINC Database Search


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

MMsINC code: MMs01369013

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C20H17Cl2NO2/c1-3-17-12(2)19(15-6-4-5-7-18(15)23-17)20(24)25-11-13-8-9-14(21)10-16(13)22/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2778 kcal/mol

Physical Properties
Molecular Weight: 374.267 g/mol	logS: -6.26726	SlogP: 6.03579	Reactive groups: 0

Topological Properties
Globularity: 0.144136	Sterimol/B1: 2.41945	Sterimol/B2: 3.54122	Sterimol/B3: 5.63545
Sterimol/B4: 9.13588	Sterimol/L: 15.428

Surface and Volume Properties
Accessible surface: 621.643	Positive charged surface: 282.356	Negative charged surface: 333.368	Volume: 338.5
Hydrophobic surface: 558.385	Hydrophilic surface: 63.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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.