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ENAMINE-ZINC05341784

 MMsINC code: MMs01607935
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1nc(nc1CN1C(=O)C2(NC1=O)CCCc1c2cccc1)-c1ccccc1C
InChI:   InChI=1/C22H20N4O3/c1-14-7-2-4-10-16(14)19-23-18(29-25-19)13-26-20(27)22(24-21(26)28)12-6-9-15-8-3-5-11-17(15)22/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -6.74392  SlogP: 3.90649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107797  Sterimol/B1: 2.31452  Sterimol/B2: 4.72813  Sterimol/B3: 6.11617
  Sterimol/B4: 6.39809  Sterimol/L: 16.5196 
 
 Surface and Volume Properties
  Accessible surface: 627.667  Positive charged surface: 368.588  Negative charged surface: 259.078  Volume: 355.625
  Hydrophobic surface: 511.828  Hydrophilic surface: 115.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.