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ENAMINE-ZINC06580433

 MMsINC code: MMs01676689
Type: Neutral
Formula: C22H20N4O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1cc(cc(c1)C)C)C(C(=O)c1ccccc1)C
InChI:   InChI=1/C22H20N4O2/c1-14-9-15(2)11-18(10-14)26-21-19(12-24-26)22(28)25(13-23-21)16(3)20(27)17-7-5-4-6-8-17/h4-13,16H,1-3H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.82121  SlogP: 3.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773335  Sterimol/B1: 2.08369  Sterimol/B2: 3.56725  Sterimol/B3: 5.44456
  Sterimol/B4: 8.50055  Sterimol/L: 19.4908 
 
 Surface and Volume Properties
  Accessible surface: 647.156  Positive charged surface: 371.362  Negative charged surface: 275.794  Volume: 360.25
  Hydrophobic surface: 538.101  Hydrophilic surface: 109.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.