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CHEMBRIDGE-ZINC01130822

 MMsINC code: MMs00667093
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-31-19-13-11-18(12-14-19)23(17-7-3-2-4-8-17)26-22(28)15-16-27-24(29)20-9-5-6-10-21(20)25(27)30/h2-14,23H,15-16H2,1H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.5754  SlogP: 3.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825662  Sterimol/B1: 2.19979  Sterimol/B2: 3.24411  Sterimol/B3: 5.21744
  Sterimol/B4: 10.5677  Sterimol/L: 18.7786 
 
 Surface and Volume Properties
  Accessible surface: 716.529  Positive charged surface: 424.815  Negative charged surface: 291.714  Volume: 395.875
  Hydrophobic surface: 597.788  Hydrophilic surface: 118.741
 
 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.