MMsINC Database Search


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

MMsINC code: MMs02347939

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[n+]1(cc(ccc1)C#N)CCCC

InChI:

InChI=1/C10H13N2/c1-2-3-6-12-7-4-5-10(8-11)9-12/h4-5,7,9H,2-3,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9024 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -1.39149	SlogP: 1.91228	Reactive groups: 0

Topological Properties
Globularity: 0.0859245	Sterimol/B1: 2.17301	Sterimol/B2: 3.98005	Sterimol/B3: 4.35672
Sterimol/B4: 4.56261	Sterimol/L: 12.5926

Surface and Volume Properties
Accessible surface: 398.493	Positive charged surface: 276.547	Negative charged surface: 121.946	Volume: 179.75
Hydrophobic surface: 263.2	Hydrophilic surface: 135.293

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.