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NCID-ZINC05835157

 MMsINC code: MMs02504441
Type: Neutral
Formula: C30H25N3O4
SMILES:   Oc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChI:   InChI=1/C30H25N3O4/c34-27-18-10-7-15-23(27)19-26(33-28(35)22-13-5-2-6-14-22)30(37)32-25-17-9-8-16-24(25)29(36)31-20-21-11-3-1-4-12-21/h1-19,34H,20H2,(H,31,36)(H,32,37)(H,33,35)/b26-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.547 g/mol  logS: -7.41879  SlogP: 4.9982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175851  Sterimol/B1: 4.44021  Sterimol/B2: 4.66286  Sterimol/B3: 6.80783
  Sterimol/B4: 10.1999  Sterimol/L: 19.0741 
 
 Surface and Volume Properties
  Accessible surface: 806.243  Positive charged surface: 452.718  Negative charged surface: 353.524  Volume: 471.25
  Hydrophobic surface: 682.508  Hydrophilic surface: 123.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.