MMsINC Database Search


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

MMsINC code: MMs00292025

Type: Tautomer
Formula: C₁₂H₁₉ClN₂

SMILES:

Clc1ccccc1C(N(CC)CC)CN

InChI:

InChI=1/C12H19ClN2/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.123 kcal/mol

Physical Properties
Molecular Weight: 226.751 g/mol	logS: -2.3364	SlogP: 2.7771	Reactive groups: 0

Topological Properties
Globularity: 0.2804	Sterimol/B1: 2.5308	Sterimol/B2: 3.08533	Sterimol/B3: 5.64298
Sterimol/B4: 5.64885	Sterimol/L: 11.6677

Surface and Volume Properties
Accessible surface: 428.514	Positive charged surface: 261.352	Negative charged surface: 167.162	Volume: 227.875
Hydrophobic surface: 343.554	Hydrophilic surface: 84.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00292024
ASINEX-ZINC03888181