MMsINC Database Search


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

MMsINC code: MMs02300243

Type: Neutral
Formula: C₁₁H₁₁N₂+

SMILES:

[n+]1(c2c(ncc1)cccc2)CC=C

InChI:

InChI=1/C11H11N2/c1-2-8-13-9-7-12-10-5-3-4-6-11(10)13/h2-7,9H,1,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.649 kcal/mol

Physical Properties
Molecular Weight: 171.223 g/mol	logS: -1.04993	SlogP: 1.9747	Reactive groups: 0

Topological Properties
Globularity: 0.0791904	Sterimol/B1: 2.37431	Sterimol/B2: 3.4954	Sterimol/B3: 3.62377
Sterimol/B4: 6.07276	Sterimol/L: 11.3592

Surface and Volume Properties
Accessible surface: 376.421	Positive charged surface: 250.4	Negative charged surface: 126.021	Volume: 181.125
Hydrophobic surface: 277.446	Hydrophilic surface: 98.975

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.