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


PUBCHEM-ZINC03765517

 MMsINC code: MMs03074615
Type: Neutral
Formula: C31H30N4O3
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)/C(/NC(=O)c2ccccc2)=C/c2c3c(n(c2)C
C)cccc3)cc1
InChI:   InChI=1/C31H30N4O3/c1-3-35-20-23(25-11-7-8-12-29(25)35)17-28(34-30(36)21-9-5-4-6-10-21)31(37)32-16-15-22-19-33-27-14-13-24(38-2)18-26(22)27/h4-14,17-20,33H,3,15-16H2,1-2H3,(H,32,37)(H,34,36)/b28-17-

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)=135.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.606 g/mol  logS: -6.72362  SlogP: 5.54727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719967  Sterimol/B1: 3.8857  Sterimol/B2: 5.86625  Sterimol/B3: 6.79691
  Sterimol/B4: 8.12641  Sterimol/L: 19.9127 
 
 Surface and Volume Properties
  Accessible surface: 844.371  Positive charged surface: 517.558  Negative charged surface: 317.48  Volume: 499.125
  Hydrophobic surface: 695.848  Hydrophilic surface: 148.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.