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ASINEX-ZINC04587638

 MMsINC code: MMs00353929
Type: Neutral
Formula: C26H32N2O
SMILES:   o1nc(nc1-c1ccccc1C)-c1ccc(cc1)C1CCC(CC1)CCCCC
InChI:   InChI=1/C26H32N2O/c1-3-4-5-9-20-11-13-21(14-12-20)22-15-17-23(18-16-22)25-27-26(29-28-25)24-10-7-6-8-19(24)2/h6-8,10,15-18,20-21H,3-5,9,11-14H2,1-2H3/t20-,21-

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Potential Energy
Epot(MMFF94)=99.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -12.0356  SlogP: 7.56612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226321  Sterimol/B1: 2.61506  Sterimol/B2: 3.98174  Sterimol/B3: 4.9262
  Sterimol/B4: 6.23766  Sterimol/L: 24.2324 
 
 Surface and Volume Properties
  Accessible surface: 746.963  Positive charged surface: 499.764  Negative charged surface: 247.199  Volume: 409.5
  Hydrophobic surface: 673.063  Hydrophilic surface: 73.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.