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VITASM-ZINC04814074

 MMsINC code: MMs03965988
Type: Neutral
Formula: C22H20N4O2
SMILES:   Oc1ccc(N=Nc2cc(C)c(cc2)C)cc1\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C22H20N4O2/c1-15-8-9-19(12-16(15)2)24-25-20-10-11-21(27)18(13-20)14-23-26-22(28)17-6-4-3-5-7-17/h3-14,27H,1-2H3,(H,26,28)/b23-14+,25-24+

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Potential Energy
Epot(MMFF94)=128.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -6.01684  SlogP: 5.18834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00201783  Sterimol/B1: 2.19557  Sterimol/B2: 2.51549  Sterimol/B3: 2.80083
  Sterimol/B4: 7.40712  Sterimol/L: 22.7566 
 
 Surface and Volume Properties
  Accessible surface: 689.15  Positive charged surface: 392.524  Negative charged surface: 296.626  Volume: 365.375
  Hydrophobic surface: 585.148  Hydrophilic surface: 104.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.