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CHEMBRIDGE-ZINC01133425

 MMsINC code: MMs00667860
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(NC(=O)C(C)c2ccccc2)cc1CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C25H22N2O4/c1-16(17-8-4-3-5-9-17)23(28)26-19-12-13-22(31-2)18(14-19)15-27-24(29)20-10-6-7-11-21(20)25(27)30/h3-14,16H,15H2,1-2H3,(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.98624  SlogP: 4.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125676  Sterimol/B1: 2.4586  Sterimol/B2: 4.51273  Sterimol/B3: 6.42794
  Sterimol/B4: 7.59075  Sterimol/L: 18.0818 
 
 Surface and Volume Properties
  Accessible surface: 695.306  Positive charged surface: 434.604  Negative charged surface: 260.702  Volume: 396.625
  Hydrophobic surface: 580.367  Hydrophilic surface: 114.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.