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CHEMDIV-ZINC01447542

 MMsINC code: MMs00865869
Type: Neutral
Formula: C22H22N4O
SMILES:   O(CC(Nc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)C)C
InChI:   InChI=1/C22H22N4O/c1-16(14-27-2)25-21-20-19(17-9-5-3-6-10-17)13-26(22(20)24-15-23-21)18-11-7-4-8-12-18/h3-13,15-16H,14H2,1-2H3,(H,23,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.445 g/mol  logS: -6.53652  SlogP: 4.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599294  Sterimol/B1: 2.2483  Sterimol/B2: 3.05667  Sterimol/B3: 4.38634
  Sterimol/B4: 8.56421  Sterimol/L: 17.5164 
 
 Surface and Volume Properties
  Accessible surface: 622.65  Positive charged surface: 423.445  Negative charged surface: 193.516  Volume: 362.75
  Hydrophobic surface: 542.38  Hydrophilic surface: 80.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.