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SPECS-ZINC04651108

 MMsINC code: MMs03941072
Type: Neutral
Formula: C26H36N2O2
SMILES:   OC1CC2=CCC3C4C\C(=C\c5c(n(nc5C)C)C)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H36N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h6,12,19-20,22-23,29H,7-11,13-14H2,1-5H3/b17-12-/t19-,20+,22-,23-,25+,26+/m1/s1

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Potential Energy
Epot(MMFF94)=153.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -4.54929  SlogP: 5.28224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178552  Sterimol/B1: 3.89297  Sterimol/B2: 4.60738  Sterimol/B3: 4.80226
  Sterimol/B4: 7.19871  Sterimol/L: 14.7384 
 
 Surface and Volume Properties
  Accessible surface: 638.706  Positive charged surface: 465.352  Negative charged surface: 173.355  Volume: 417.375
  Hydrophobic surface: 513.878  Hydrophilic surface: 124.828
 
 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.