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PUBCHEM-ZINC04678690

 MMsINC code: MMs03153976
Type: Neutral
Formula: C26H35N3O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CNc1ncc(n1C)-c1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C26H35N3O/c1-17-9-11-19(12-10-17)22-16-28-24(29(22)8)27-15-18-13-20(25(2,3)4)23(30)21(14-18)26(5,6)7/h9-14,16,30H,15H2,1-8H3,(H,27,28)

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Potential Energy
Epot(MMFF94)=123.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.586 g/mol  logS: -7.96862  SlogP: 6.93382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695589  Sterimol/B1: 2.82804  Sterimol/B2: 5.56109  Sterimol/B3: 6.02275
  Sterimol/B4: 6.16398  Sterimol/L: 19.5317 
 
 Surface and Volume Properties
  Accessible surface: 734.438  Positive charged surface: 515.298  Negative charged surface: 219.14  Volume: 433.75
  Hydrophobic surface: 584.884  Hydrophilic surface: 149.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.