MMsINC Database Search


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

MMsINC code: MMs02281661

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[N+]=1(CCCN(C)C=1c1ccccc1)C

InChI:

InChI=1/C12H17N2/c1-13-9-6-10-14(2)12(13)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5956 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.74002	SlogP: 1.411	Reactive groups: 0

Topological Properties
Globularity: 0.123797	Sterimol/B1: 2.29684	Sterimol/B2: 2.42589	Sterimol/B3: 3.52272
Sterimol/B4: 7.03378	Sterimol/L: 12.0674

Surface and Volume Properties
Accessible surface: 403.71	Positive charged surface: 326.44	Negative charged surface: 77.2697	Volume: 208
Hydrophobic surface: 346.117	Hydrophilic surface: 57.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.