MMsINC Database Search


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

MMsINC code: MMs03521167

Type: Neutral
Formula: C₁₄H₂₀N+

SMILES:

[N+]1(CCCCC1)(\C=C\c1ccccc1)C

InChI:

InChI=1/C14H20N/c1-15(11-6-3-7-12-15)13-10-14-8-4-2-5-9-14/h2,4-5,8-10,13H,3,6-7,11-12H2,1H3/q+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.091 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.15267	SlogP: 3.2878	Reactive groups: 0

Topological Properties
Globularity: 0.0872997	Sterimol/B1: 2.24667	Sterimol/B2: 3.62101	Sterimol/B3: 3.62626
Sterimol/B4: 5.49041	Sterimol/L: 14.2655

Surface and Volume Properties
Accessible surface: 441.482	Positive charged surface: 317.8	Negative charged surface: 123.682	Volume: 228.125
Hydrophobic surface: 415.861	Hydrophilic surface: 25.621

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.