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ENAMINE-ZINC06280417

 MMsINC code: MMs01660498
Type: Neutral
Formula: C23H36N2O2
SMILES:   O(CC(=O)NCC1(N2CCCCC2)CCCCC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C23H36N2O2/c1-18-14-19(2)22(20(3)15-18)27-16-21(26)24-17-23(10-6-4-7-11-23)25-12-8-5-9-13-25/h14-15H,4-13,16-17H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.553 g/mol  logS: -4.52587  SlogP: 4.29566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732144  Sterimol/B1: 2.88441  Sterimol/B2: 4.72473  Sterimol/B3: 5.5977
  Sterimol/B4: 6.19317  Sterimol/L: 17.1885 
 
 Surface and Volume Properties
  Accessible surface: 678.923  Positive charged surface: 494.867  Negative charged surface: 184.056  Volume: 399
  Hydrophobic surface: 643.029  Hydrophilic surface: 35.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01660499
ENAMINE-ZINC06280417