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ASINEX-ZINC04905071

 MMsINC code: MMs00400702
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(CC(O)Cn1c2c(nc1CCC)cccc2)c1ccc(OCCCCCC)cc1
InChI:   InChI=1/C25H34N2O3/c1-3-5-6-9-17-29-21-13-15-22(16-14-21)30-19-20(28)18-27-24-12-8-7-11-23(24)26-25(27)10-4-2/h7-8,11-16,20,28H,3-6,9-10,17-19H2,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=75.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -6.17507  SlogP: 5.65417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464824  Sterimol/B1: 2.46597  Sterimol/B2: 6.007  Sterimol/B3: 6.41056
  Sterimol/B4: 6.73773  Sterimol/L: 24.1198 
 
 Surface and Volume Properties
  Accessible surface: 801.307  Positive charged surface: 553.55  Negative charged surface: 247.757  Volume: 431.875
  Hydrophobic surface: 686.56  Hydrophilic surface: 114.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.