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


ENAMINE-ZINC03304988

 MMsINC code: MMs01360574
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)N1CCN(CC1)C)Cc1ccccc1
InChI:   InChI=1/C21H22N4O2/c1-23-11-13-24(14-12-23)21(27)19-17-9-5-6-10-18(17)20(26)25(22-19)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3

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)=151.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -3.96667  SlogP: 2.0871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125819  Sterimol/B1: 2.91412  Sterimol/B2: 4.5128  Sterimol/B3: 4.7343
  Sterimol/B4: 8.53983  Sterimol/L: 14.9079 
 
 Surface and Volume Properties
  Accessible surface: 602.086  Positive charged surface: 414.962  Negative charged surface: 187.123  Volume: 353.125
  Hydrophobic surface: 531.624  Hydrophilic surface: 70.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01360575
ENAMINE-ZINC03304988