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ENAMINE-ZINC03215293

 MMsINC code: MMs01309457
Type: Neutral
Formula: C38H29N3O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccccc1)CC(=O)Nc1cc2c3c(
n(c2cc1)CC)cccc3
InChI:   InChI=1/C38H29N3O3/c1-2-41-35-15-9-7-13-30(35)31-22-28(20-21-36(31)41)39-37(42)24-44-38(43)32-23-34(40-33-14-8-6-12-29(32)33)27-18-16-26(17-19-27)25-10-4-3-5-11-25/h3-23H,2,24H2,1H3,(H,39,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 575.668 g/mol  logS: -11.5309  SlogP: 8.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277207  Sterimol/B1: 3.34867  Sterimol/B2: 4.49751  Sterimol/B3: 8.916
  Sterimol/B4: 9.45823  Sterimol/L: 20.9609 
 
 Surface and Volume Properties
  Accessible surface: 945.277  Positive charged surface: 503.222  Negative charged surface: 408.973  Volume: 562.25
  Hydrophobic surface: 828.069  Hydrophilic surface: 117.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.