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


CHEMDIV-ZINC04672772

 MMsINC code: MMs00941241
Type: Neutral
Formula: C19H24N2O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C19H24N2O/c1-12-7-6-10-17(14(12)3)21-19(22)16-11-13(2)20-18-9-5-4-8-15(16)18/h4-5,8-9,11-12,14,17H,6-7,10H2,1-3H3,(H,21,22)/t12-,14+,17-/m1/s1

Download   format file 
Drug Similarity  |  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)=71.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -4.62107  SlogP: 4.09772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121126  Sterimol/B1: 1.969  Sterimol/B2: 4.24236  Sterimol/B3: 4.63534
  Sterimol/B4: 8.48985  Sterimol/L: 15.1136 
 
 Surface and Volume Properties
  Accessible surface: 547.885  Positive charged surface: 356.103  Negative charged surface: 186.74  Volume: 307.625
  Hydrophobic surface: 473.416  Hydrophilic surface: 74.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.