MMsINC Database Search


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

MMsINC code: MMs02343698

Type: Neutral
Formula: C₁₂H₂₀N₂+2

SMILES:

[N+]1(CCCC1c1ccc[n+](c1)C)(C)C

InChI:

InChI=1/C12H20N2/c1-13-8-4-6-11(10-13)12-7-5-9-14(12,2)3/h4,6,8,10,12H,5,7,9H2,1-3H3/q+2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4722 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -0.28981	SlogP: 1.8771	Reactive groups: 0

Topological Properties
Globularity: 0.204431	Sterimol/B1: 3.0288	Sterimol/B2: 3.61474	Sterimol/B3: 4.50982
Sterimol/B4: 5.32539	Sterimol/L: 11.4322

Surface and Volume Properties
Accessible surface: 407.916	Positive charged surface: 365.815	Negative charged surface: 42.1009	Volume: 216.5
Hydrophobic surface: 320.414	Hydrophilic surface: 87.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.