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CHEMBRIDGE-ZINC01132903

 MMsINC code: MMs00667682
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(NC(=O)CCc2ccccc2)cc1CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C25H22N2O4/c1-31-22-13-12-19(26-23(28)14-11-17-7-3-2-4-8-17)15-18(22)16-27-24(29)20-9-5-6-10-21(20)25(27)30/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.66639  SlogP: 4.32907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520252  Sterimol/B1: 2.21697  Sterimol/B2: 3.20787  Sterimol/B3: 5.03698
  Sterimol/B4: 9.53863  Sterimol/L: 20.9513 
 
 Surface and Volume Properties
  Accessible surface: 708.215  Positive charged surface: 448.426  Negative charged surface: 259.789  Volume: 395.5
  Hydrophobic surface: 595.743  Hydrophilic surface: 112.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.