MMsINC Database Search


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

MMsINC code: MMs02998194

Type: Neutral
Formula: C₉H₁₅N₂+

SMILES:

[n+]1(ccc(N)cc1)CCCC

InChI:

InChI=1/C9H14N2/c1-2-3-6-11-7-4-9(10)5-8-11/h4-5,7-8,10H,2-3,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9796 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -0.76144	SlogP: 1.6228	Reactive groups: 0

Topological Properties
Globularity: 0.0795351	Sterimol/B1: 2.08621	Sterimol/B2: 3.62839	Sterimol/B3: 3.63186
Sterimol/B4: 4.06417	Sterimol/L: 13.1017

Surface and Volume Properties
Accessible surface: 383.757	Positive charged surface: 299.263	Negative charged surface: 84.4949	Volume: 171.75
Hydrophobic surface: 264.469	Hydrophilic surface: 119.288

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.