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ENAMINE-ZINC03306371

 MMsINC code: MMs01361371
Type: Neutral
Formula: C32H29N5O4
SMILES:   O=C1N(N=C(C=C1)C(OCC(=O)Nc1n(nc(c1)-c1cc(C)c(cc1C)C)-c1ccccc
1)=O)Cc1ccccc1
InChI:   InChI=1/C32H29N5O4/c1-21-16-23(3)26(17-22(21)2)28-18-29(37(35-28)25-12-8-5-9-13-25)33-30(38)20-41-32(40)27-14-15-31(39)36(34-27)19-24-10-6-4-7-11-24/h4-18H,19-20H2,1-3H3,(H,33,38)

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Potential Energy
Epot(MMFF94)=203.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.615 g/mol  logS: -9.30443  SlogP: 5.16726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585028  Sterimol/B1: 2.03391  Sterimol/B2: 3.40638  Sterimol/B3: 5.28271
  Sterimol/B4: 13.9942  Sterimol/L: 18.2975 
 
 Surface and Volume Properties
  Accessible surface: 908.772  Positive charged surface: 513.012  Negative charged surface: 395.76  Volume: 522.125
  Hydrophobic surface: 772.39  Hydrophilic surface: 136.382
 
 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.