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COMGENEX-ZINC04807543

 MMsINC code: MMs01163622
Type: Neutral
Formula: C23H34N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)C1CCCCC1)C
InChI:   InChI=1/C23H34N2O2/c1-19-9-6-7-10-20(19)15-24-14-8-13-22(24)16-25(17-23(26)18-27-2)21-11-4-3-5-12-21/h6-10,13-14,21,23,26H,3-5,11-12,15-18H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.537 g/mol  logS: -3.39954  SlogP: 4.51962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102611  Sterimol/B1: 3.28054  Sterimol/B2: 3.32296  Sterimol/B3: 4.18077
  Sterimol/B4: 9.31532  Sterimol/L: 16.7841 
 
 Surface and Volume Properties
  Accessible surface: 652.643  Positive charged surface: 470.039  Negative charged surface: 182.604  Volume: 395.375
  Hydrophobic surface: 593.613  Hydrophilic surface: 59.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01163623
COMGENEX-ZINC04807543