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PUBCHEM-ZINC03229197

 MMsINC code: MMs03008761
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C(C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O)C)c1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-3-27-22-12-8-7-11-20(22)21-15-18(13-14-23(21)27)26-24(28)16-30-25(29)17(2)31-19-9-5-4-6-10-19/h4-15,17H,3,16H2,1-2H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.52487  SlogP: 5.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198163  Sterimol/B1: 2.33568  Sterimol/B2: 4.28395  Sterimol/B3: 4.4825
  Sterimol/B4: 7.18974  Sterimol/L: 22.2959 
 
 Surface and Volume Properties
  Accessible surface: 742.088  Positive charged surface: 431.234  Negative charged surface: 298.362  Volume: 404.75
  Hydrophobic surface: 610.274  Hydrophilic surface: 131.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.