MMsINC Database Search


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

MMsINC code: MMs01733733

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[N+]=1(CCn2c(ccc2)C=1CCC)C

InChI:

InChI=1/C11H17N2/c1-3-5-10-11-6-4-7-13(11)9-8-12(10)2/h4,6-7H,3,5,8-9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4034 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -1.01752	SlogP: 1.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0829586	Sterimol/B1: 2.87618	Sterimol/B2: 2.94446	Sterimol/B3: 4.18808
Sterimol/B4: 5.70007	Sterimol/L: 11.456

Surface and Volume Properties
Accessible surface: 399.412	Positive charged surface: 301.247	Negative charged surface: 98.1647	Volume: 196.875
Hydrophobic surface: 345.617	Hydrophilic surface: 53.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.