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PUBCHEM-ZINC02002681

 MMsINC code: MMs02844486
Type: Neutral
Formula: C18H20N2O
SMILES:   OC(CNCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H20N2O/c1-20-13-16(15-9-5-6-10-17(15)20)18(21)12-19-11-14-7-3-2-4-8-14/h2-10,13,18-19,21H,11-12H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -2.87465  SlogP: 3.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312184  Sterimol/B1: 2.38867  Sterimol/B2: 2.84805  Sterimol/B3: 3.77139
  Sterimol/B4: 7.64245  Sterimol/L: 16.8326 
 
 Surface and Volume Properties
  Accessible surface: 559.855  Positive charged surface: 356.229  Negative charged surface: 198.876  Volume: 295.375
  Hydrophobic surface: 486.639  Hydrophilic surface: 73.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02844487
PUBCHEM-ZINC02002681