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PUBCHEM-ZINC03725686

 MMsINC code: MMs03057996
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(CC)c1cc(ccc1OC)C(N1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H30N2O2/c1-5-26-21-15-18(6-7-20(21)25-4)22(24-10-8-23-9-11-24)19-13-16(2)12-17(3)14-19/h6-7,12-15,22-23H,5,8-11H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.31582  SlogP: 3.80084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356295  Sterimol/B1: 2.42102  Sterimol/B2: 4.85939  Sterimol/B3: 7.37276
  Sterimol/B4: 7.92845  Sterimol/L: 13.6933 
 
 Surface and Volume Properties
  Accessible surface: 661.188  Positive charged surface: 519.302  Negative charged surface: 141.886  Volume: 372.5
  Hydrophobic surface: 590.914  Hydrophilic surface: 70.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057997
PUBCHEM-ZINC03725686