MMsINC Database Search


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

MMsINC code: MMs02140223

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

Clc1cc(C(=O)NC2CCCCC2)c(NC)cc1

InChI:

InChI=1/C14H19ClN2O/c1-16-13-8-7-10(15)9-12(13)14(18)17-11-5-3-2-4-6-11/h7-9,11,16H,2-6H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6189 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -3.5329	SlogP: 3.4442	Reactive groups: 0

Topological Properties
Globularity: 0.061258	Sterimol/B1: 2.54139	Sterimol/B2: 3.11302	Sterimol/B3: 3.7853
Sterimol/B4: 8.68591	Sterimol/L: 13.99

Surface and Volume Properties
Accessible surface: 505.382	Positive charged surface: 340.489	Negative charged surface: 164.893	Volume: 260.125
Hydrophobic surface: 466.824	Hydrophilic surface: 38.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.