MMsINC Database Search


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

MMsINC code: MMs03241276

Type: Neutral
Formula: C₁₂H₁₃N₂+

SMILES:

[n+]1(ccc(cc1)C)Cc1ccncc1

InChI:

InChI=1/C12H13N2/c1-11-4-8-14(9-5-11)10-12-2-6-13-7-3-12/h2-9H,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2814 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -0.98004	SlogP: 1.99222	Reactive groups: 0

Topological Properties
Globularity: 0.136509	Sterimol/B1: 2.48804	Sterimol/B2: 3.62049	Sterimol/B3: 3.62537
Sterimol/B4: 4.51258	Sterimol/L: 12.2574

Surface and Volume Properties
Accessible surface: 412.288	Positive charged surface: 303.198	Negative charged surface: 109.09	Volume: 198.75
Hydrophobic surface: 360.25	Hydrophilic surface: 52.038

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.