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ASINEX-ZINC01344047

 MMsINC code: MMs00241104
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(C)c1nc(nc(c1)C)N1CC(CCC1)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H24N4O2/c1-15-13-20(28-2)25-22(23-15)26-12-6-9-17(14-26)21(27)24-19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.67509  SlogP: 3.80192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106312  Sterimol/B1: 3.93693  Sterimol/B2: 4.31181  Sterimol/B3: 5.32034
  Sterimol/B4: 7.00935  Sterimol/L: 17.6035 
 
 Surface and Volume Properties
  Accessible surface: 654.905  Positive charged surface: 443.989  Negative charged surface: 201.507  Volume: 367.625
  Hydrophobic surface: 585.87  Hydrophilic surface: 69.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.