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IFLAB-ZINC02030613

 MMsINC code: MMs01988337
Type: Neutral
Formula: C29H24N2O4
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1C(=O)c1ccccc1)C
InChI:   InChI=1/C29H24N2O4/c1-19-15-16-26(24(17-19)27(32)20-9-4-3-5-10-20)31-29(34)23-13-6-7-14-25(23)30-28(33)21-11-8-12-22(18-21)35-2/h3-18H,1-2H3,(H,30,33)(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.521 g/mol  logS: -7.92197  SlogP: 5.73922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095103  Sterimol/B1: 2.07899  Sterimol/B2: 2.89912  Sterimol/B3: 6.14481
  Sterimol/B4: 12.393  Sterimol/L: 19.3581 
 
 Surface and Volume Properties
  Accessible surface: 773.947  Positive charged surface: 446.705  Negative charged surface: 327.242  Volume: 447.625
  Hydrophobic surface: 687.722  Hydrophilic surface: 86.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.