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COMGENEX-ZINC04375294

 MMsINC code: MMs01133833
Type: Neutral
Formula: C22H30N2O
SMILES:   O=C(NCCC(c1ccccc1)c1ccccc1)CCNCCCC
InChI:   InChI=1/C22H30N2O/c1-2-3-16-23-17-15-22(25)24-18-14-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21,23H,2-3,14-18H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -4.12977  SlogP: 4.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418984  Sterimol/B1: 3.71761  Sterimol/B2: 4.21533  Sterimol/B3: 4.29981
  Sterimol/B4: 6.63208  Sterimol/L: 21.6282 
 
 Surface and Volume Properties
  Accessible surface: 703.478  Positive charged surface: 487.281  Negative charged surface: 216.197  Volume: 370.625
  Hydrophobic surface: 612.401  Hydrophilic surface: 91.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01133834
COMGENEX-ZINC04375294