MMsINC Database Search


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

MMsINC code: MMs02221917

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7065 kcal/mol

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

Topological Properties
Globularity: 0.0387573	Sterimol/B1: 2.68645	Sterimol/B2: 3.89631	Sterimol/B3: 4.02442
Sterimol/B4: 4.25044	Sterimol/L: 18.4167

Surface and Volume Properties
Accessible surface: 542.995	Positive charged surface: 381.177	Negative charged surface: 161.817	Volume: 272.875
Hydrophobic surface: 487.949	Hydrophilic surface: 55.046

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:

Ions/Tautomers related molecules

MMs02221918
NCID-ZINC01559067