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CHEMDIV-ZINC02761664

 MMsINC code: MMs00887675
Type: Neutral
Formula: C25H20N2O3
SMILES:   OC(=O)c1cc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2)C)c(cc1)C
InChI:   InChI=1/C25H20N2O3/c1-15-7-10-17(11-8-15)23-14-20(19-5-3-4-6-21(19)26-23)24(28)27-22-13-18(25(29)30)12-9-16(22)2/h3-14H,1-2H3,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -6.94238  SlogP: 5.46914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200061  Sterimol/B1: 2.57428  Sterimol/B2: 2.70531  Sterimol/B3: 3.70682
  Sterimol/B4: 10.6289  Sterimol/L: 18.8415 
 
 Surface and Volume Properties
  Accessible surface: 672.267  Positive charged surface: 364.787  Negative charged surface: 296.852  Volume: 379.5
  Hydrophobic surface: 536.638  Hydrophilic surface: 135.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00887676
CHEMDIV-ZINC02761664