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


NCID-ZINC01585884

 MMsINC code: MMs02242162
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC1N(CCC1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H22N2O3/c24-20(14-13-17-8-3-1-4-9-17)23-15-7-12-19(23)22-21(25)26-16-18-10-5-2-6-11-18/h1-6,8-11,13-14,19H,7,12,15-16H2,(H,22,25)/b14-13+/t19-/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)=34.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.38124  SlogP: 3.8411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417511  Sterimol/B1: 2.097  Sterimol/B2: 3.47504  Sterimol/B3: 4.73064
  Sterimol/B4: 8.84904  Sterimol/L: 19.0291 
 
 Surface and Volume Properties
  Accessible surface: 664.978  Positive charged surface: 397.968  Negative charged surface: 267.009  Volume: 349.625
  Hydrophobic surface: 584.83  Hydrophilic surface: 80.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.