MMsINC Database Search


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

MMsINC code: MMs02553150

Type: Neutral
Formula: C₁₂H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(N)CC1

InChI:

InChI=1/C12H15ClN2O/c13-10-3-1-9(2-4-10)12(16)15-7-5-11(14)6-8-15/h1-4,11H,5-8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2015 kcal/mol

Physical Properties
Molecular Weight: 238.718 g/mol	logS: -2.40305	SlogP: 1.9033	Reactive groups: 0

Topological Properties
Globularity: 0.124978	Sterimol/B1: 2.42942	Sterimol/B2: 3.26095	Sterimol/B3: 4.24779
Sterimol/B4: 4.87721	Sterimol/L: 13.8728

Surface and Volume Properties
Accessible surface: 443.458	Positive charged surface: 264.866	Negative charged surface: 178.593	Volume: 225.25
Hydrophobic surface: 350.2	Hydrophilic surface: 93.258

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02553151
OAKWOOD-ZINC04312868