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


PUBCHEM-ZINC03088358

 MMsINC code: MMs02991953
Type: Neutral
Formula: C31H32N4O2
SMILES:   Oc1ccc(cc1\C=N\c1ccc(N(C)C)cc1)Cc1cc(\C=N\c2ccc(N(C)C)cc2)c(
O)cc1
InChI:   InChI=1/C31H32N4O2/c1-34(2)28-11-7-26(8-12-28)32-20-24-18-22(5-15-30(24)36)17-23-6-16-31(37)25(19-23)21-33-27-9-13-29(14-10-27)35(3)4/h5-16,18-21,36-37H,17H2,1-4H3/b32-20+,33-21+

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)=177.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.623 g/mol  logS: -6.48166  SlogP: 6.32177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425472  Sterimol/B1: 3.29842  Sterimol/B2: 3.84646  Sterimol/B3: 4.04758
  Sterimol/B4: 11.9325  Sterimol/L: 20.0357 
 
 Surface and Volume Properties
  Accessible surface: 871.097  Positive charged surface: 644.237  Negative charged surface: 226.86  Volume: 506.125
  Hydrophobic surface: 769.536  Hydrophilic surface: 101.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.