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ENAMINE-ZINC03421617

 MMsINC code: MMs01432243
Type: Neutral
Formula: C23H24N4O4
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(CCOC)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C23H24N4O4/c1-31-15-14-26(19(28)13-12-17-8-4-2-5-9-17)20-21(24)27(23(30)25-22(20)29)16-18-10-6-3-7-11-18/h2-13H,14-16,24H2,1H3,(H,25,29,30)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.66957  SlogP: 2.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870062  Sterimol/B1: 2.11371  Sterimol/B2: 3.69642  Sterimol/B3: 4.05773
  Sterimol/B4: 9.14471  Sterimol/L: 18.3463 
 
 Surface and Volume Properties
  Accessible surface: 684.741  Positive charged surface: 432.847  Negative charged surface: 251.894  Volume: 398.875
  Hydrophobic surface: 533.868  Hydrophilic surface: 150.873
 
 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.