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PUBCHEM-ZINC02400941

 MMsINC code: MMs02887243
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C(NC(=C(C)C)C(=O)NCCc1[nH]c2c(n1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C22H24N4O2/c1-14(2)20(26-21(27)16-8-6-7-15(3)13-16)22(28)23-12-11-19-24-17-9-4-5-10-18(17)25-19/h4-10,13H,11-12H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.85407  SlogP: 3.25389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359454  Sterimol/B1: 1.97875  Sterimol/B2: 3.08623  Sterimol/B3: 3.8176
  Sterimol/B4: 11.3519  Sterimol/L: 18.8608 
 
 Surface and Volume Properties
  Accessible surface: 700.18  Positive charged surface: 433.515  Negative charged surface: 266.665  Volume: 371.75
  Hydrophobic surface: 595.54  Hydrophilic surface: 104.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.