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NCID-ZINC06003647

 MMsINC code: MMs02515029
Type: Neutral
Formula: C34H32N2O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)NCc1ccc(cc1)C(=O)NC(Cc1ccccc
1)C(OC)=O
InChI:   InChI=1/C34H32N2O5/c1-40-34(39)31(22-26-8-4-2-5-9-26)36-33(38)29-17-12-27(13-18-29)23-35-32(37)21-16-25-14-19-30(20-15-25)41-24-28-10-6-3-7-11-28/h2-21,31H,22-24H2,1H3,(H,35,37)(H,36,38)/b21-16+/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.639 g/mol  logS: -8.00668  SlogP: 5.64207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252012  Sterimol/B1: 2.22993  Sterimol/B2: 3.97184  Sterimol/B3: 4.71985
  Sterimol/B4: 11.786  Sterimol/L: 27.8783 
 
 Surface and Volume Properties
  Accessible surface: 968.796  Positive charged surface: 571.114  Negative charged surface: 397.682  Volume: 543.25
  Hydrophobic surface: 842.203  Hydrophilic surface: 126.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.