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SPECS-ZINC04631188

 MMsINC code: MMs03940032
Type: Neutral
Formula: C23H27N7O
SMILES:   O(C)c1cc(N(CC)CC)ccc1\C=N\Nc1nc2[nH]c3c(cc(cc3)CC)c2nn1
InChI:   InChI=1/C23H27N7O/c1-5-15-8-11-19-18(12-15)21-22(25-19)26-23(29-27-21)28-24-14-16-9-10-17(13-20(16)31-4)30(6-2)7-3/h8-14H,5-7H2,1-4H3,(H2,25,26,28,29)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.517 g/mol  logS: -6.99556  SlogP: 4.36927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147317  Sterimol/B1: 2.5043  Sterimol/B2: 2.59818  Sterimol/B3: 4.05926
  Sterimol/B4: 7.75937  Sterimol/L: 21.6228 
 
 Surface and Volume Properties
  Accessible surface: 735.091  Positive charged surface: 519.673  Negative charged surface: 209.956  Volume: 411.5
  Hydrophobic surface: 514.259  Hydrophilic surface: 220.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.