MMsINC Database Search


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

MMsINC code: MMs01227194

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[n+]12c(nc(cc1C)C)c1c(cccc1)cc2

InChI:

InChI=1/C14H13N2/c1-10-9-11(2)16-8-7-12-5-3-4-6-13(12)14(16)15-10/h3-9H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0317 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -4.3862	SlogP: 2.59034	Reactive groups: 0

Topological Properties
Globularity: 0.0142043	Sterimol/B1: 2.2669	Sterimol/B2: 2.50749	Sterimol/B3: 2.51257
Sterimol/B4: 7.17902	Sterimol/L: 12.072

Surface and Volume Properties
Accessible surface: 418.269	Positive charged surface: 260.76	Negative charged surface: 147.911	Volume: 215.625
Hydrophobic surface: 385.52	Hydrophilic surface: 32.749

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.