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ASINEX-ZINC03139304

 MMsINC code: MMs00286655
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(C(=O)c1cnc(nc1Nc1ccc(cc1)CCCCCC)-c1ccccc1)CC
InChI:   InChI=1/C25H29N3O2/c1-3-5-6-8-11-19-14-16-21(17-15-19)27-24-22(25(29)30-4-2)18-26-23(28-24)20-12-9-7-10-13-20/h7,9-10,12-18H,3-6,8,11H2,1-2H3,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=84.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -8.66394  SlogP: 6.18667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277309  Sterimol/B1: 2.3912  Sterimol/B2: 5.14289  Sterimol/B3: 5.18942
  Sterimol/B4: 9.48327  Sterimol/L: 21.6214 
 
 Surface and Volume Properties
  Accessible surface: 766.113  Positive charged surface: 521.535  Negative charged surface: 238.33  Volume: 415.25
  Hydrophobic surface: 654.782  Hydrophilic surface: 111.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.