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CHEMBRIDGE-ZINC02823158

 MMsINC code: MMs00719732
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CCCCN(Cc1ccccc1)C)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C22H29NO2/c1-4-10-19-13-14-21(22(17-19)24-3)25-16-9-8-15-23(2)18-20-11-6-5-7-12-20/h4-7,10-14,17H,8-9,15-16,18H2,1-3H3/b10-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.98206  SlogP: 5.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281427  Sterimol/B1: 2.56824  Sterimol/B2: 3.74264  Sterimol/B3: 4.14423
  Sterimol/B4: 9.24913  Sterimol/L: 21.4255 
 
 Surface and Volume Properties
  Accessible surface: 697.798  Positive charged surface: 503.882  Negative charged surface: 193.916  Volume: 368.375
  Hydrophobic surface: 662.93  Hydrophilic surface: 34.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00719733
CHEMBRIDGE-ZINC02823158