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PUBCHEM-ZINC06408994

 MMsINC code: MMs03712564
Type: Neutral
Formula: C28H36N2O2
SMILES:   OC(=O)c1c(n(nc1CC(CC(C)(C)C)C)-c1ccc(cc1)C(C)(C)C)-c1ccccc1
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)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.608 g/mol  logS: -9.52943  SlogP: 7.14977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667851  Sterimol/B1: 3.43207  Sterimol/B2: 4.23037  Sterimol/B3: 6.03204
  Sterimol/B4: 6.49964  Sterimol/L: 18.2957 
 
 Surface and Volume Properties
  Accessible surface: 734.58  Positive charged surface: 468.873  Negative charged surface: 265.706  Volume: 454.625
  Hydrophobic surface: 548.53  Hydrophilic surface: 186.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs03712565
PUBCHEM-ZINC06408994