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PUBCHEM-ZINC05379852

 MMsINC code: MMs03252266
Type: Neutral
Formula: C29H32N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1)C(C)(C
)C
InChI:   InChI=1/C29H32N2O/c1-28(2,3)22-17-21(18-23(26(22)32)29(4,5)6)27-30-24(19-13-9-7-10-14-19)25(31-27)20-15-11-8-12-16-20/h7-18,32H,1-6H3,(H,30,31)

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Potential Energy
Epot(MMFF94)=141.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.588 g/mol  logS: -10.5154  SlogP: 7.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542092  Sterimol/B1: 2.4283  Sterimol/B2: 3.56029  Sterimol/B3: 3.93966
  Sterimol/B4: 9.76005  Sterimol/L: 15.3328 
 
 Surface and Volume Properties
  Accessible surface: 739.501  Positive charged surface: 462.9  Negative charged surface: 276.601  Volume: 448.75
  Hydrophobic surface: 610.448  Hydrophilic surface: 129.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.