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PUBCHEM-ZINC01456770

 MMsINC code: MMs02807805
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(N1CCN(CC1)C1CCCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H28N2O/c25-22(21-13-7-9-18-8-5-6-12-20(18)21)24-16-14-23(15-17-24)19-10-3-1-2-4-11-19/h5-9,12-13,19H,1-4,10-11,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.33599  SlogP: 4.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133797  Sterimol/B1: 2.63246  Sterimol/B2: 3.07462  Sterimol/B3: 5.63738
  Sterimol/B4: 7.05491  Sterimol/L: 15.6462 
 
 Surface and Volume Properties
  Accessible surface: 594.789  Positive charged surface: 412.479  Negative charged surface: 172.263  Volume: 349.125
  Hydrophobic surface: 566.026  Hydrophilic surface: 28.763
 
 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


MMs02807806
PUBCHEM-ZINC01456770