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ENAMINE-ZINC06657858

 MMsINC code: MMs01695049
Type: Neutral
Formula: C24H20N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(=O)Nc1cc(ccc1)\C=C\c1ncccc1
InChI:   InChI=1/C24H20N4O2/c29-23(14-13-22-27-21-10-2-1-9-20(21)24(30)28-22)26-19-8-5-6-17(16-19)11-12-18-7-3-4-15-25-18/h1-12,15-16H,13-14H2,(H,26,29)(H,27,28,30)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -5.09378  SlogP: 4.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139171  Sterimol/B1: 2.51047  Sterimol/B2: 4.01545  Sterimol/B3: 5.01074
  Sterimol/B4: 6.64188  Sterimol/L: 22.7166 
 
 Surface and Volume Properties
  Accessible surface: 707.564  Positive charged surface: 431.856  Negative charged surface: 275.708  Volume: 382.875
  Hydrophobic surface: 569.441  Hydrophilic surface: 138.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.