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OTAVA-ZINC00946904

 MMsINC code: MMs02557311
Type: Neutral
Formula: C27H22N8O
SMILES:   O1CCCC1Cn1c2nc(C#N)c(nc2c(-c2nc3c(n2Cc2ccccc2)cccc3)c1N)C#N
InChI:   InChI=1/C27H22N8O/c28-13-20-21(14-29)33-27-24(31-20)23(25(30)35(27)16-18-9-6-12-36-18)26-32-19-10-4-5-11-22(19)34(26)15-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12,15-16,30H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.528 g/mol  logS: -7.23306  SlogP: 4.53367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27885  Sterimol/B1: 2.097  Sterimol/B2: 2.41402  Sterimol/B3: 8.83862
  Sterimol/B4: 10.7732  Sterimol/L: 16.1783 
 
 Surface and Volume Properties
  Accessible surface: 724.696  Positive charged surface: 432.899  Negative charged surface: 291.797  Volume: 450.125
  Hydrophobic surface: 489.329  Hydrophilic surface: 235.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.