MMsINC Database Search


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

MMsINC code: MMs02323195

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

O(C)c1ccccc1C[N+](CC)(C)C

InChI:

InChI=1/C12H20NO/c1-5-13(2,3)10-11-8-6-7-9-12(11)14-4/h6-9H,5,10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1338 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.50354	SlogP: 2.5579	Reactive groups: 0

Topological Properties
Globularity: 0.131878	Sterimol/B1: 2.67976	Sterimol/B2: 3.83479	Sterimol/B3: 4.71262
Sterimol/B4: 5.13965	Sterimol/L: 12.084

Surface and Volume Properties
Accessible surface: 406.95	Positive charged surface: 323.43	Negative charged surface: 83.5202	Volume: 218.25
Hydrophobic surface: 348.035	Hydrophilic surface: 58.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.