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PUBCHEM-ZINC00649517

 MMsINC code: MMs02720228
Type: Neutral
Formula: C26H36N2O2
SMILES:   OC1CC2=CCC3C4C\C(=C/c5cn(nc5C)CC)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H36N2O2/c1-5-28-15-18(16(2)27-28)12-17-13-23-21-7-6-19-14-20(29)8-10-25(19,3)22(21)9-11-26(23,4)24(17)30/h6,12,15,20-23,29H,5,7-11,13-14H2,1-4H3/b17-12+/t20-,21+,22+,23-,25+,26+/m1/s1

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Potential Energy
Epot(MMFF94)=148.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -4.56311  SlogP: 5.36392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0761087  Sterimol/B1: 2.56549  Sterimol/B2: 3.08733  Sterimol/B3: 4.33671
  Sterimol/B4: 9.34255  Sterimol/L: 17.0295 
 
 Surface and Volume Properties
  Accessible surface: 661.677  Positive charged surface: 465.104  Negative charged surface: 196.573  Volume: 418.5
  Hydrophobic surface: 513.113  Hydrophilic surface: 148.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.