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ENAMINE-ZINC02634531

 MMsINC code: MMs01264622
Type: Neutral
Formula: C25H20N2O4
SMILES:   O(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)C(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H20N2O4/c1-16(28)27-19-13-11-18(12-14-19)25(30)31-24(17-7-3-2-4-8-17)23(29)21-15-26-22-10-6-5-9-20(21)22/h2-15,24,26H,1H3,(H,27,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.13311  SlogP: 5.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694608  Sterimol/B1: 4.10004  Sterimol/B2: 4.22566  Sterimol/B3: 4.5322
  Sterimol/B4: 8.35117  Sterimol/L: 19.6378 
 
 Surface and Volume Properties
  Accessible surface: 693.099  Positive charged surface: 375.543  Negative charged surface: 312.365  Volume: 390
  Hydrophobic surface: 547.364  Hydrophilic surface: 145.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.