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NCID-ZINC06003640

 MMsINC code: MMs02515025
Type: Neutral
Formula: C33H30N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)CNC(=O)\C=C\c1ccc(cc1)-c1ccccc1)Cc1
ccccc1)C
InChI:   InChI=1/C33H30N2O4/c1-39-33(38)30(22-25-8-4-2-5-9-25)35-32(37)29-19-14-26(15-20-29)23-34-31(36)21-16-24-12-17-28(18-13-24)27-10-6-3-7-11-27/h2-21,30H,22-23H2,1H3,(H,34,36)(H,35,37)/b21-16+/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.613 g/mol  logS: -8.61478  SlogP: 5.46367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220067  Sterimol/B1: 2.15548  Sterimol/B2: 4.18321  Sterimol/B3: 4.25956
  Sterimol/B4: 10.9666  Sterimol/L: 26.3114 
 
 Surface and Volume Properties
  Accessible surface: 913.338  Positive charged surface: 510.735  Negative charged surface: 390.661  Volume: 514.875
  Hydrophobic surface: 795.805  Hydrophilic surface: 117.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.