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SPECS-ZINC04180434

 MMsINC code: MMs03937921
Type: Neutral
Formula: C27H38N2O2
SMILES:   OC1CC2=CCC3C4C\C(=C\c5c(n(nc5C)CC)C)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H38N2O2/c1-6-29-17(3)22(16(2)28-29)13-18-14-24-21-8-7-19-15-20(30)9-11-26(19,4)23(21)10-12-27(24,5)25(18)31/h7,13,20-21,23-24,30H,6,8-12,14-15H2,1-5H3/b18-13-/t20-,21-,23-,24+,26+,27+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -4.8765  SlogP: 5.67234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0702263  Sterimol/B1: 2.50602  Sterimol/B2: 3.55386  Sterimol/B3: 3.99367
  Sterimol/B4: 6.79085  Sterimol/L: 19.2737 
 
 Surface and Volume Properties
  Accessible surface: 680.887  Positive charged surface: 490.607  Negative charged surface: 190.28  Volume: 437
  Hydrophobic surface: 548.608  Hydrophilic surface: 132.279
 
 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.