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COMGENEX-ZINC04795563

 MMsINC code: MMs01161516
Type: Neutral
Formula: C22H32N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1)C1CCCCC1)C
InChI:   InChI=1/C22H32N2O2/c1-26-18-22(25)17-24(20-11-6-3-7-12-20)16-21-13-8-14-23(21)15-19-9-4-2-5-10-19/h2,4-5,8-10,13-14,20,22,25H,3,6-7,11-12,15-18H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -2.92562  SlogP: 4.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113651  Sterimol/B1: 2.79945  Sterimol/B2: 3.55108  Sterimol/B3: 4.74789
  Sterimol/B4: 9.01985  Sterimol/L: 17.5307 
 
 Surface and Volume Properties
  Accessible surface: 647.773  Positive charged surface: 465.854  Negative charged surface: 181.919  Volume: 381.25
  Hydrophobic surface: 581.755  Hydrophilic surface: 66.018
 
 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: 1
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Ions/Tautomers related molecules


MMs01161517
COMGENEX-ZINC04795563