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PUBCHEM-ZINC05907938

 MMsINC code: MMs03439605
Type: Neutral
Formula: C19H25NO2
SMILES:   O(Cc1ccccc1)c1c(cccc1OC)CNC(CC)C
InChI:   InChI=1/C19H25NO2/c1-4-15(2)20-13-17-11-8-12-18(21-3)19(17)22-14-16-9-6-5-7-10-16/h5-12,15,20H,4,13-14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.85023  SlogP: 4.6951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100696  Sterimol/B1: 2.57362  Sterimol/B2: 4.17785  Sterimol/B3: 5.73052
  Sterimol/B4: 8.13335  Sterimol/L: 13.5957 
 
 Surface and Volume Properties
  Accessible surface: 570.755  Positive charged surface: 399.216  Negative charged surface: 171.539  Volume: 323.625
  Hydrophobic surface: 513.262  Hydrophilic surface: 57.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03439606
PUBCHEM-ZINC05907938