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NCID-ZINC01862861

 MMsINC code: MMs02374304
Type: Neutral
Formula: C31H28N2O3
SMILES:   O(c1cc(ccc1)\C=C\C(=O)NCc1ccc(cc1)C(=O)NC(C)c1ccccc1)c1ccccc
1
InChI:   InChI=1/C31H28N2O3/c1-23(26-10-4-2-5-11-26)33-31(35)27-18-15-25(16-19-27)22-32-30(34)20-17-24-9-8-14-29(21-24)36-28-12-6-3-7-13-28/h2-21,23H,22H2,1H3,(H,32,34)(H,33,35)/b20-17+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.576 g/mol  logS: -7.82868  SlogP: 6.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330279  Sterimol/B1: 2.23833  Sterimol/B2: 3.93399  Sterimol/B3: 5.54883
  Sterimol/B4: 6.32513  Sterimol/L: 27.3044 
 
 Surface and Volume Properties
  Accessible surface: 858.396  Positive charged surface: 470.976  Negative charged surface: 387.42  Volume: 476.75
  Hydrophobic surface: 747.66  Hydrophilic surface: 110.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.