logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


SPECS-ZINC04649908

 MMsINC code: MMs03940957
Type: Neutral
Formula: C17H22N2
SMILES:   [nH]1nc(c2c1C(CCC2C)C(C)C)-c1ccccc1
InChI:   InChI=1/C17H22N2/c1-11(2)14-10-9-12(3)15-16(18-19-17(14)15)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,19)/t12-,14+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=73.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -5.05234  SlogP: 4.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109514  Sterimol/B1: 2.54061  Sterimol/B2: 2.62375  Sterimol/B3: 4.40535
  Sterimol/B4: 6.11955  Sterimol/L: 14.8413 
 
 Surface and Volume Properties
  Accessible surface: 482.691  Positive charged surface: 320.072  Negative charged surface: 162.619  Volume: 272.375
  Hydrophobic surface: 377.04  Hydrophilic surface: 105.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.