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CHEMBRIDGE-ZINC02903417

 MMsINC code: MMs00739729
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(C)c1ccc(OC)cc1CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O2/c1-22-16-7-8-19(23-2)15(11-16)12-20-10-9-14-13-21-18-6-4-3-5-17(14)18/h3-8,11,13,20-21H,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.34541  SlogP: 3.78377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254899  Sterimol/B1: 2.93272  Sterimol/B2: 3.07626  Sterimol/B3: 3.30746
  Sterimol/B4: 7.33504  Sterimol/L: 18.2272 
 
 Surface and Volume Properties
  Accessible surface: 607.974  Positive charged surface: 441.789  Negative charged surface: 161.552  Volume: 319
  Hydrophobic surface: 531.317  Hydrophilic surface: 76.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00739730
CHEMBRIDGE-ZINC02903417