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ENAMINE-ZINC03462481

 MMsINC code: MMs01457939
Type: Neutral
Formula: C23H18N4O4
SMILES:   O=C1N(Cc2ccncc2)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H18N4O4/c1-14(28)25-17-3-5-18(6-4-17)26-21(29)16-2-7-19-20(12-16)23(31)27(22(19)30)13-15-8-10-24-11-9-15/h2-12H,13H2,1H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.421 g/mol  logS: -4.62393  SlogP: 3.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357451  Sterimol/B1: 3.38668  Sterimol/B2: 3.5035  Sterimol/B3: 4.19629
  Sterimol/B4: 5.90962  Sterimol/L: 21.8857 
 
 Surface and Volume Properties
  Accessible surface: 680.872  Positive charged surface: 418.854  Negative charged surface: 262.018  Volume: 377.875
  Hydrophobic surface: 498.095  Hydrophilic surface: 182.777
 
 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.