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PUBCHEM-ZINC02928814

 MMsINC code: MMs02961194
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C(=O)c1cc(n(CCC(=O)Nc2cc(ccc2)C(=O)C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H26N2O4/c1-4-31-25(30)22-16-23(19-9-6-5-7-10-19)27(17(22)2)14-13-24(29)26-21-12-8-11-20(15-21)18(3)28/h5-12,15-16H,4,13-14H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.33024  SlogP: 5.13802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526212  Sterimol/B1: 3.51786  Sterimol/B2: 4.07826  Sterimol/B3: 4.63309
  Sterimol/B4: 8.77312  Sterimol/L: 21.0298 
 
 Surface and Volume Properties
  Accessible surface: 739.517  Positive charged surface: 441.47  Negative charged surface: 298.047  Volume: 414.375
  Hydrophobic surface: 599.781  Hydrophilic surface: 139.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.