MMsINC Database Search


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

MMsINC code: MMs02853517

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N(N1CCCCCC1)CCc1ccccc1

InChI:

InChI=1/C14H22N2/c1-2-7-13-16(12-6-1)15-11-10-14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4304 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.73407	SlogP: 2.60967	Reactive groups: 0

Topological Properties
Globularity: 0.0983895	Sterimol/B1: 2.41923	Sterimol/B2: 3.97611	Sterimol/B3: 4.0131
Sterimol/B4: 4.65488	Sterimol/L: 14.3294

Surface and Volume Properties
Accessible surface: 482.38	Positive charged surface: 352.858	Negative charged surface: 129.522	Volume: 247.75
Hydrophobic surface: 468.676	Hydrophilic surface: 13.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.