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CHEMDIV-ZINC02930797

 MMsINC code: MMs00893550
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C)c1ccccc1NC(=O)CCCn1c(cc(C(OCC)=O)c1C)-c1ccccc1
InChI:   InChI=1/C25H28N2O4/c1-4-31-25(29)20-17-22(19-11-6-5-7-12-19)27(18(20)2)16-10-15-24(28)26-21-13-8-9-14-23(21)30-3/h5-9,11-14,17H,4,10,15-16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.27012  SlogP: 5.33412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622578  Sterimol/B1: 2.51657  Sterimol/B2: 3.70221  Sterimol/B3: 5.86998
  Sterimol/B4: 8.81053  Sterimol/L: 20.839 
 
 Surface and Volume Properties
  Accessible surface: 751.577  Positive charged surface: 499.601  Negative charged surface: 251.976  Volume: 418.75
  Hydrophobic surface: 642.217  Hydrophilic surface: 109.36
 
 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.