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PUBCHEM-ZINC02019495

 MMsINC code: MMs02855121
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)c1ccc(-n2c3c(cc(OC)cc3)c(CN(C)C)c2C)cc1
InChI:   InChI=1/C20H24N2O2/c1-14-19(13-21(2)3)18-12-17(24-5)10-11-20(18)22(14)15-6-8-16(23-4)9-7-15/h6-12H,13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.67825  SlogP: 4.28412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077786  Sterimol/B1: 2.66065  Sterimol/B2: 3.13956  Sterimol/B3: 4.3694
  Sterimol/B4: 9.37046  Sterimol/L: 15.7419 
 
 Surface and Volume Properties
  Accessible surface: 602.214  Positive charged surface: 460.814  Negative charged surface: 136.398  Volume: 333.75
  Hydrophobic surface: 570.335  Hydrophilic surface: 31.879
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02855122
PUBCHEM-ZINC02019495