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CHEMDIV-ZINC04766442

 MMsINC code: MMs00951606
Type: Neutral
Formula: C23H20N4O4
SMILES:   O(C)c1ccc(cc1)CN1C(=O)c2c(NC1=O)cc(cc2)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H20N4O4/c1-31-18-7-4-15(5-8-18)14-27-22(29)19-9-6-17(11-20(19)26-23(27)30)21(28)25-13-16-3-2-10-24-12-16/h2-12H,13-14H2,1H3,(H,25,28)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -4.30608  SlogP: 3.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525461  Sterimol/B1: 2.07887  Sterimol/B2: 2.77922  Sterimol/B3: 5.0052
  Sterimol/B4: 8.43518  Sterimol/L: 19.7775 
 
 Surface and Volume Properties
  Accessible surface: 694.729  Positive charged surface: 462.248  Negative charged surface: 232.482  Volume: 382.75
  Hydrophobic surface: 529.228  Hydrophilic surface: 165.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.