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CHEMDIV-ZINC06720667

 MMsINC code: MMs00999977
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(c1ccc(NC(=O)Cc2c3c(n(CC)c2C(O)=O)cccc3)cc1)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-2-27-22-11-7-6-10-20(22)21(24(27)25(29)30)16-23(28)26-17-12-14-19(15-13-17)31-18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.83249  SlogP: 5.59927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106372  Sterimol/B1: 2.70078  Sterimol/B2: 4.72114  Sterimol/B3: 5.82291
  Sterimol/B4: 6.06353  Sterimol/L: 18.9499 
 
 Surface and Volume Properties
  Accessible surface: 697.133  Positive charged surface: 417.086  Negative charged surface: 277.023  Volume: 396.625
  Hydrophobic surface: 568.52  Hydrophilic surface: 128.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00999978
CHEMDIV-ZINC06720667