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KEYORGANICS-ZINC03469744

 MMsINC code: MMs02113812
Type: Neutral
Formula: C22H20N6O2
SMILES:   O=C(N\C(=C/Nc1nc(ccn1)C)\C(=O)N\N=C/c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N6O2/c1-16-12-13-23-22(26-16)24-15-19(27-20(29)18-10-6-3-7-11-18)21(30)28-25-14-17-8-4-2-5-9-17/h2-15H,1H3,(H,27,29)(H,28,30)(H,23,24,26)/b19-15-,25-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.442 g/mol  logS: -5.45763  SlogP: 2.61862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131277  Sterimol/B1: 3.41989  Sterimol/B2: 5.87602  Sterimol/B3: 6.36368
  Sterimol/B4: 8.64398  Sterimol/L: 16.2821 
 
 Surface and Volume Properties
  Accessible surface: 704.398  Positive charged surface: 416.262  Negative charged surface: 288.136  Volume: 380.625
  Hydrophobic surface: 568.806  Hydrophilic surface: 135.592
 
 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


MMs02113813
KEYORGANICS-ZINC03469744