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ASINEX-ZINC04968062

 MMsINC code: MMs00416924
Type: Neutral
Formula: C23H26N6O
SMILES:   O(C)c1ccc(cc1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)CCC
InChI:   InChI=1/C23H26N6O/c1-3-7-20-25-22(24-15-14-17-10-12-19(30-2)13-11-17)21-23(26-20)29(28-27-21)16-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.502 g/mol  logS: -5.18268  SlogP: 4.15164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737482  Sterimol/B1: 2.00857  Sterimol/B2: 3.27638  Sterimol/B3: 5.11405
  Sterimol/B4: 9.61346  Sterimol/L: 20.301 
 
 Surface and Volume Properties
  Accessible surface: 736.999  Positive charged surface: 494.199  Negative charged surface: 242.8  Volume: 401.75
  Hydrophobic surface: 603.831  Hydrophilic surface: 133.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.