MMsINC Database Search


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

MMsINC code: MMs01267023

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

N\1CCCCC/C/1=N\c1c(cccc1C)C

InChI:

InChI=1/C14H20N2/c1-11-7-6-8-12(2)14(11)16-13-9-4-3-5-10-15-13/h6-8H,3-5,9-10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0277 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -2.63875	SlogP: 3.49704	Reactive groups: 0

Topological Properties
Globularity: 0.173954	Sterimol/B1: 2.37714	Sterimol/B2: 2.72148	Sterimol/B3: 4.73373
Sterimol/B4: 6.98685	Sterimol/L: 12.4296

Surface and Volume Properties
Accessible surface: 442.315	Positive charged surface: 311.557	Negative charged surface: 130.758	Volume: 236.875
Hydrophobic surface: 399.82	Hydrophilic surface: 42.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.