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PUBCHEM-ZINC04793031

 MMsINC code: MMs03171867
Type: Neutral
Formula: C25H26N2O4
SMILES:   o1c2CCN(Cc2cc1-c1cc(NC(=O)CCc2ccccc2)ccc1)C(=O)COC
InChI:   InChI=1/C25H26N2O4/c1-30-17-25(29)27-13-12-22-20(16-27)15-23(31-22)19-8-5-9-21(14-19)26-24(28)11-10-18-6-3-2-4-7-18/h2-9,14-15H,10-13,16-17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.81166  SlogP: 4.31534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453274  Sterimol/B1: 2.22772  Sterimol/B2: 3.79053  Sterimol/B3: 6.44047
  Sterimol/B4: 8.0745  Sterimol/L: 22.7074 
 
 Surface and Volume Properties
  Accessible surface: 759.94  Positive charged surface: 517.517  Negative charged surface: 242.423  Volume: 412.75
  Hydrophobic surface: 661.801  Hydrophilic surface: 98.139
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.