MMsINC Database Search


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

MMsINC code: MMs02260657

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[n+]12cc(n(c1cc(cc2)C)C)C

InChI:

InChI=1/C10H13N2/c1-8-4-5-12-7-9(2)11(3)10(12)6-8/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.392 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -2.26422	SlogP: 1.73984	Reactive groups: 0

Topological Properties
Globularity: 0.0269479	Sterimol/B1: 2.51217	Sterimol/B2: 2.51406	Sterimol/B3: 3.37626
Sterimol/B4: 5.21747	Sterimol/L: 11.5493

Surface and Volume Properties
Accessible surface: 377.662	Positive charged surface: 297.894	Negative charged surface: 79.7688	Volume: 176.25
Hydrophobic surface: 307.768	Hydrophilic surface: 69.894

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.