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OTAVA-ZINC01917271

 MMsINC code: MMs02566892
Type: Neutral
Formula: C26H28N4O
SMILES:   O1c2cc(ccc2/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C26H28N4O/c1-16-7-12-21-22(29-30-25-27-17(2)14-18(3)28-25)15-23(31-24(21)13-16)19-8-10-20(11-9-19)26(4,5)6/h7-15H,1-6H3,(H,27,28,30)/b29-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -8.78929  SlogP: 5.94906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209111  Sterimol/B1: 1.969  Sterimol/B2: 3.51607  Sterimol/B3: 3.63099
  Sterimol/B4: 14.0249  Sterimol/L: 19.0333 
 
 Surface and Volume Properties
  Accessible surface: 757.738  Positive charged surface: 473.865  Negative charged surface: 283.873  Volume: 425.125
  Hydrophobic surface: 646.926  Hydrophilic surface: 110.812
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.