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PUBCHEM-ZINC06569649

 MMsINC code: MMs03802118
Type: Neutral
Formula: C22H34N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CCC=2C(CCCC=2C)(C)C)ccc1
InChI:   InChI=1/C22H34N2O/c1-18-7-6-11-22(2,3)21(18)10-12-23-13-15-24(16-14-23)19-8-5-9-20(17-19)25-4/h5,8-9,17H,6-7,10-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.527 g/mol  logS: -4.73759  SlogP: 4.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484777  Sterimol/B1: 2.39597  Sterimol/B2: 2.56461  Sterimol/B3: 5.09913
  Sterimol/B4: 6.94235  Sterimol/L: 19.235 
 
 Surface and Volume Properties
  Accessible surface: 633.728  Positive charged surface: 487.659  Negative charged surface: 146.069  Volume: 372.375
  Hydrophobic surface: 577.363  Hydrophilic surface: 56.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03802119
PUBCHEM-ZINC06569649