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ENAMINE-ZINC03199486

 MMsINC code: MMs01303823
Type: Neutral
Formula: C26H28N2O4
SMILES:   OCC(NC(=O)c1ccccc1C(=O)NC(Cc1ccccc1)CO)Cc1ccccc1
InChI:   InChI=1/C26H28N2O4/c29-17-21(15-19-9-3-1-4-10-19)27-25(31)23-13-7-8-14-24(23)26(32)28-22(18-30)16-20-11-5-2-6-12-20/h1-14,21-22,29-30H,15-18H2,(H,27,31)(H,28,32)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -4.9308  SlogP: 2.35334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161705  Sterimol/B1: 5.11228  Sterimol/B2: 5.66394  Sterimol/B3: 5.97678
  Sterimol/B4: 6.45551  Sterimol/L: 16.774 
 
 Surface and Volume Properties
  Accessible surface: 727.846  Positive charged surface: 458.367  Negative charged surface: 269.48  Volume: 429.5
  Hydrophobic surface: 598.515  Hydrophilic surface: 129.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.