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PUBCHEM-ZINC05985224

 MMsINC code: MMs03477610
Type: Neutral
Formula: C18H20N2O2
SMILES:   O1CCOc2c1cc1c(CCNC1c1ncc(cc1)CC)c2
InChI:   InChI=1/C18H20N2O2/c1-2-12-3-4-15(20-11-12)18-14-10-17-16(21-7-8-22-17)9-13(14)5-6-19-18/h3-4,9-11,18-19H,2,5-8H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -2.89722  SlogP: 2.74574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10126  Sterimol/B1: 3.3188  Sterimol/B2: 3.8036  Sterimol/B3: 4.17899
  Sterimol/B4: 8.32422  Sterimol/L: 13.5118 
 
 Surface and Volume Properties
  Accessible surface: 550.447  Positive charged surface: 424.687  Negative charged surface: 125.76  Volume: 295.125
  Hydrophobic surface: 476.464  Hydrophilic surface: 73.983
 
 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


MMs03477611
PUBCHEM-ZINC05985224