MMsINC Database Search


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

MMsINC code: MMs02221916

Type: Tautomer
Formula: C₁₅H₂₃ClN+

SMILES:

Clc1ccccc1CC1[NH2+]C1CCCCCC

InChI:

InChI=1/C15H22ClN/c1-2-3-4-5-10-14-15(17-14)11-12-8-6-7-9-13(12)16/h6-9,14-15,17H,2-5,10-11H2,1H3/p+1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7352 kcal/mol

Physical Properties
Molecular Weight: 252.809 g/mol	logS: -4.63545	SlogP: 3.16707	Reactive groups: 1

Topological Properties
Globularity: 0.045076	Sterimol/B1: 3.30909	Sterimol/B2: 3.71034	Sterimol/B3: 3.78392
Sterimol/B4: 5.03997	Sterimol/L: 18.1037

Surface and Volume Properties
Accessible surface: 539.572	Positive charged surface: 370.635	Negative charged surface: 168.937	Volume: 275.125
Hydrophobic surface: 470.888	Hydrophilic surface: 68.684

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

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:

MMs02221915
NCID-ZINC01559066