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OTAVA-ZINC00943958

 MMsINC code: MMs02556991
Type: Neutral
Formula: C29H20N8O
SMILES:   O(C)c1ccccc1-n1c2nc(C#N)c(nc2c(-c2nc3c(n2Cc2ccccc2)cccc3)c1N
)C#N
InChI:   InChI=1/C29H20N8O/c1-38-24-14-8-7-13-23(24)37-27(32)25(26-29(37)35-21(16-31)20(15-30)33-26)28-34-19-11-5-6-12-22(19)36(28)17-18-9-3-2-4-10-18/h2-14H,17,32H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.534 g/mol  logS: -8.41228  SlogP: 5.08607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307129  Sterimol/B1: 3.75481  Sterimol/B2: 5.74469  Sterimol/B3: 6.39058
  Sterimol/B4: 8.8104  Sterimol/L: 16.8845 
 
 Surface and Volume Properties
  Accessible surface: 750.112  Positive charged surface: 418.285  Negative charged surface: 331.827  Volume: 466.75
  Hydrophobic surface: 507.201  Hydrophilic surface: 242.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.