MMsINC Database Search


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

MMsINC code: MMs02304457

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[N+]1(CCCCC1)(CCc1ccccc1)C

InChI:

InChI=1/C14H22N/c1-15(11-6-3-7-12-15)13-10-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5518 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -1.94157	SlogP: 2.85957	Reactive groups: 0

Topological Properties
Globularity: 0.0998961	Sterimol/B1: 2.37075	Sterimol/B2: 2.43905	Sterimol/B3: 4.35573
Sterimol/B4: 5.06593	Sterimol/L: 14.1806

Surface and Volume Properties
Accessible surface: 440.807	Positive charged surface: 324.553	Negative charged surface: 116.254	Volume: 231.375
Hydrophobic surface: 415.276	Hydrophilic surface: 25.531

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.