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IBS-ZINC02336074

 MMsINC code: MMs01835895
Type: Neutral
Formula: C25H27N7O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(\N=C/c2ccc(N(C)C)cc2)c1N)cccc3
InChI:   InChI=1/C25H27N7O/c1-31(2)18-13-11-16(12-14-18)15-27-32-23(26)21(25(33)28-17-7-3-4-8-17)22-24(32)30-20-10-6-5-9-19(20)29-22/h5-6,9-15,17H,3-4,7-8,26H2,1-2H3,(H,28,33)/b27-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.539 g/mol  logS: -5.61515  SlogP: 3.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375055  Sterimol/B1: 2.80948  Sterimol/B2: 3.54791  Sterimol/B3: 7.85536
  Sterimol/B4: 9.1552  Sterimol/L: 14.2269 
 
 Surface and Volume Properties
  Accessible surface: 721.081  Positive charged surface: 506.502  Negative charged surface: 214.58  Volume: 427.625
  Hydrophobic surface: 587.432  Hydrophilic surface: 133.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.