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PUBCHEM-ZINC06007595

 MMsINC code: MMs03485853
Type: Neutral
Formula: C18H23NO2
SMILES:   O(C)c1cc(OC)ccc1CCNC(C)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-14(15-7-5-4-6-8-15)19-12-11-16-9-10-17(20-2)13-18(16)21-3/h4-10,13-14,19H,11-12H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.38272  SlogP: 3.69257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620881  Sterimol/B1: 2.04728  Sterimol/B2: 2.66068  Sterimol/B3: 4.80423
  Sterimol/B4: 7.88735  Sterimol/L: 18.1903 
 
 Surface and Volume Properties
  Accessible surface: 583.589  Positive charged surface: 418.193  Negative charged surface: 165.397  Volume: 305.25
  Hydrophobic surface: 539.27  Hydrophilic surface: 44.319
 
 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


MMs03485854
PUBCHEM-ZINC06007595