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ENAMINE-ZINC03229580

 MMsINC code: MMs01318320
Type: Neutral
Formula: C33H26N4O4
SMILES:   O1CCOc2c1cc(cc2)-c1nn(cc1\C=C\C(=O)Nc1c2c3c(ccc2)C(=O)N(c3cc
1)CC)-c1ccccc1
InChI:   InChI=1/C33H26N4O4/c1-2-36-27-14-13-26(24-9-6-10-25(31(24)27)33(36)39)34-30(38)16-12-22-20-37(23-7-4-3-5-8-23)35-32(22)21-11-15-28-29(19-21)41-18-17-40-28/h3-16,19-20H,2,17-18H2,1H3,(H,34,38)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.595 g/mol  logS: -9.08297  SlogP: 6.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276595  Sterimol/B1: 2.12452  Sterimol/B2: 5.57096  Sterimol/B3: 6.55641
  Sterimol/B4: 10.2752  Sterimol/L: 20.5159 
 
 Surface and Volume Properties
  Accessible surface: 873.963  Positive charged surface: 510.843  Negative charged surface: 351.854  Volume: 507.5
  Hydrophobic surface: 721.926  Hydrophilic surface: 152.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.