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PUBCHEM-ZINC02531938

 MMsINC code: MMs02895490
Type: Neutral
Formula: C30H28N2O4
SMILES:   O(C(=O)c1cc(ccc1)C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OCCCC)cc
1
InChI:   InChI=1/C30H28N2O4/c1-3-4-18-35-25-15-12-23(13-16-25)29(33)32-31-20-27-26-11-6-5-9-22(26)14-17-28(27)36-30(34)24-10-7-8-21(2)19-24/h5-17,19-20H,3-4,18H2,1-2H3,(H,32,33)/b31-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.564 g/mol  logS: -9.09859  SlogP: 6.31022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339035  Sterimol/B1: 3.98235  Sterimol/B2: 4.36235  Sterimol/B3: 5.73325
  Sterimol/B4: 10.0245  Sterimol/L: 21.627 
 
 Surface and Volume Properties
  Accessible surface: 821.972  Positive charged surface: 506.043  Negative charged surface: 303.975  Volume: 475.5
  Hydrophobic surface: 726.407  Hydrophilic surface: 95.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.