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ENAMINE-ZINC06602533

 MMsINC code: MMs01683722
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(c1cc(ccc1)C(NC(=O)N)CC(=O)NNC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22N4O4/c24-23(30)25-20(15-21(28)26-27-22(29)16-8-3-1-4-9-16)17-10-7-13-19(14-17)31-18-11-5-2-6-12-18/h1-14,20H,15H2,(H,26,28)(H,27,29)(H3,24,25,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -5.36781  SlogP: 3.1351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379847  Sterimol/B1: 3.34507  Sterimol/B2: 4.41398  Sterimol/B3: 5.05927
  Sterimol/B4: 6.39455  Sterimol/L: 23.0601 
 
 Surface and Volume Properties
  Accessible surface: 733.891  Positive charged surface: 418.548  Negative charged surface: 315.343  Volume: 394.625
  Hydrophobic surface: 528.158  Hydrophilic surface: 205.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.