MMsINC Database Search


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

MMsINC code: MMs02911705

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

n1c2c(n(CCCC)c1CCCC)cccc2

InChI:

InChI=1/C15H22N2/c1-3-5-11-15-16-13-9-7-8-10-14(13)17(15)12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6331 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -3.96729	SlogP: 4.44537	Reactive groups: 0

Topological Properties
Globularity: 0.109314	Sterimol/B1: 2.26127	Sterimol/B2: 2.83818	Sterimol/B3: 4.32956
Sterimol/B4: 7.90223	Sterimol/L: 13.9378

Surface and Volume Properties
Accessible surface: 500.617	Positive charged surface: 343.062	Negative charged surface: 157.556	Volume: 258.75
Hydrophobic surface: 429.798	Hydrophilic surface: 70.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.