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ENAMINE-ZINC06839546

 MMsINC code: MMs01702227
Type: Neutral
Formula: C19H24N2O
SMILES:   O=C(Nc1cc(C)c(cc1)C)CN(Cc1ccc(cc1)C)C
InChI:   InChI=1/C19H24N2O/c1-14-5-8-17(9-6-14)12-21(4)13-19(22)20-18-10-7-15(2)16(3)11-18/h5-11H,12-13H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -4.67452  SlogP: 3.94876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042072  Sterimol/B1: 2.68025  Sterimol/B2: 3.02338  Sterimol/B3: 4.15269
  Sterimol/B4: 5.8338  Sterimol/L: 18.8998 
 
 Surface and Volume Properties
  Accessible surface: 590.603  Positive charged surface: 401.999  Negative charged surface: 188.604  Volume: 317.625
  Hydrophobic surface: 546.673  Hydrophilic surface: 43.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01702228
ENAMINE-ZINC06839546