MMsINC Database Search


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

MMsINC code: MMs00009968

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[N+](CC)(CC)(CC)c1ccccc1

InChI:

InChI=1/C12H20N/c1-4-13(5-2,6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9898 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.16354	SlogP: 3.0536	Reactive groups: 0

Topological Properties
Globularity: 0.358564	Sterimol/B1: 2.35051	Sterimol/B2: 3.29386	Sterimol/B3: 4.28013
Sterimol/B4: 7.28966	Sterimol/L: 10.8894

Surface and Volume Properties
Accessible surface: 381.734	Positive charged surface: 261.485	Negative charged surface: 120.248	Volume: 207.625
Hydrophobic surface: 309.647	Hydrophilic surface: 72.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.