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CHEMDIV-ZINC06948931

 MMsINC code: MMs01067980
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C(=O)c1cc(n(CCCC(=O)NCc2ccccc2)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H28N2O3/c1-3-30-25(29)22-17-23(21-13-8-5-9-14-21)27(19(22)2)16-10-15-24(28)26-18-20-11-6-4-7-12-20/h4-9,11-14,17H,3,10,15-16,18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.16378  SlogP: 5.26962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341055  Sterimol/B1: 2.44326  Sterimol/B2: 3.388  Sterimol/B3: 5.06958
  Sterimol/B4: 8.85777  Sterimol/L: 22.4006 
 
 Surface and Volume Properties
  Accessible surface: 753.53  Positive charged surface: 472.215  Negative charged surface: 281.315  Volume: 411.75
  Hydrophobic surface: 636.653  Hydrophilic surface: 116.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.