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PUBCHEM-ZINC04783717

 MMsINC code: MMs03171116
Type: Neutral
Formula: C22H20N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)Cc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H20N4O2/c1-16-9-11-18(12-10-16)21-24-22(23-15-19-8-5-13-28-19)26(25-21)20(27)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=90.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -7.17132  SlogP: 4.60789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047664  Sterimol/B1: 3.60971  Sterimol/B2: 3.62606  Sterimol/B3: 4.86142
  Sterimol/B4: 8.50115  Sterimol/L: 17.7672 
 
 Surface and Volume Properties
  Accessible surface: 693.027  Positive charged surface: 396.231  Negative charged surface: 296.796  Volume: 364.625
  Hydrophobic surface: 611.486  Hydrophilic surface: 81.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.