MMsINC Database Search


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

MMsINC code: MMs00277212

Type: Tautomer
Formula: C₁₄H₁₅ClN₂

SMILES:

Clc1cc(ccc1)CCNCc1cccnc1

InChI:

InChI=1/C14H15ClN2/c15-14-5-1-3-12(9-14)6-8-17-11-13-4-2-7-16-10-13/h1-5,7,9-10,17H,6,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2505 kcal/mol

Physical Properties
Molecular Weight: 246.741 g/mol	logS: -2.4309	SlogP: 3.33367	Reactive groups: 0

Topological Properties
Globularity: 0.0358296	Sterimol/B1: 2.4329	Sterimol/B2: 2.93515	Sterimol/B3: 3.19434
Sterimol/B4: 5.91856	Sterimol/L: 16.3146

Surface and Volume Properties
Accessible surface: 499.733	Positive charged surface: 300.691	Negative charged surface: 199.043	Volume: 247.25
Hydrophobic surface: 461.934	Hydrophilic surface: 37.799

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:

Parent related molecule:

MMs00277211
ASINEX-ZINC02738635