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PUBCHEM-ZINC06408994

 MMsINC code: MMs03712565
Type: Ionized
Formula: C28H35N2O2-
SMILES:   O=C([O-])c1c(n(nc1CC(CC(C)(C)C)C)-c1ccc(cc1)C(C)(C)C)-c1cccc
c1
InChI:   InChI=1/C28H36N2O2/c1-19(18-27(2,3)4)17-23-24(26(31)32)25(20-11-9-8-10-12-20)30(29-23)22-15-13-21(14-16-22)28(5,6)7/h8-16,19H,17-18H2,1-7H3,(H,31,32)/p-1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=110.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.6 g/mol  logS: -9.78988  SlogP: 5.81507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734443  Sterimol/B1: 2.29117  Sterimol/B2: 4.91516  Sterimol/B3: 6.15782
  Sterimol/B4: 7.3162  Sterimol/L: 17.7282 
 
 Surface and Volume Properties
  Accessible surface: 765.169  Positive charged surface: 481.498  Negative charged surface: 283.67  Volume: 463.375
  Hydrophobic surface: 587.853  Hydrophilic surface: 177.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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: 1
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Parent related molecule:


MMs03712564
PUBCHEM-ZINC06408994