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ASINEX-ZINC04893892

 MMsINC code: MMs00397099
Type: Neutral
Formula: C22H21N5O2
SMILES:   Oc1ccc(N=Nc2cc(C)c(cc2)C)cc1\C=N/NC(=O)c1ccc(N)cc1
InChI:   InChI=1/C22H21N5O2/c1-14-3-8-19(11-15(14)2)25-26-20-9-10-21(28)17(12-20)13-24-27-22(29)16-4-6-18(23)7-5-16/h3-13,28H,23H2,1-2H3,(H,27,29)/b24-13-,26-25+

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Potential Energy
Epot(MMFF94)=157.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -5.73772  SlogP: 4.77054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637345  Sterimol/B1: 2.43593  Sterimol/B2: 4.42283  Sterimol/B3: 6.31427
  Sterimol/B4: 7.80686  Sterimol/L: 15.1919 
 
 Surface and Volume Properties
  Accessible surface: 670.885  Positive charged surface: 402.294  Negative charged surface: 268.591  Volume: 372.125
  Hydrophobic surface: 483.394  Hydrophilic surface: 187.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.