MMsINC Database Search


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

MMsINC code: MMs03214258

Type: Neutral
Formula: C₁₀H₁₂N+

SMILES:

[n+]1(ccccc1C=C)CC=C

InChI:

InChI=1/C10H12N/c1-3-8-11-9-6-5-7-10(11)4-2/h3-7,9H,1-2,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1206 kcal/mol

Physical Properties
Molecular Weight: 146.213 g/mol	logS: -1.1153	SlogP: 2.0695	Reactive groups: 0

Topological Properties
Globularity: 0.105866	Sterimol/B1: 2.3622	Sterimol/B2: 3.6722	Sterimol/B3: 5.01071
Sterimol/B4: 5.07631	Sterimol/L: 10.2048

Surface and Volume Properties
Accessible surface: 357.492	Positive charged surface: 212.149	Negative charged surface: 145.343	Volume: 169
Hydrophobic surface: 245.841	Hydrophilic surface: 111.651

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.