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PUBCHEM-ZINC02033958

 MMsINC code: MMs02860332
Type: Neutral
Formula: C22H32N2O2
SMILES:   OC(=O)C(CCCN(C)C)(CCCN(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H32N2O2/c1-23(2)16-8-14-22(21(25)26,15-9-17-24(3)4)20-13-7-11-18-10-5-6-12-19(18)20/h5-7,10-13H,8-9,14-17H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -3.64561  SlogP: 3.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200744  Sterimol/B1: 3.56504  Sterimol/B2: 4.00958  Sterimol/B3: 6.27534
  Sterimol/B4: 8.87445  Sterimol/L: 15.7684 
 
 Surface and Volume Properties
  Accessible surface: 654.022  Positive charged surface: 508.431  Negative charged surface: 139.83  Volume: 377.75
  Hydrophobic surface: 582.526  Hydrophilic surface: 71.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02860333
PUBCHEM-ZINC02033958