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PUBCHEM-ZINC02005616

 MMsINC code: MMs02845950
Type: Neutral
Formula: C17H21NO
SMILES:   OC(CCN(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C17H21NO/c1-18(2)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,19H,12-13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.68194  SlogP: 3.4342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506027  Sterimol/B1: 2.29376  Sterimol/B2: 2.39807  Sterimol/B3: 4.73693
  Sterimol/B4: 5.37019  Sterimol/L: 17.423 
 
 Surface and Volume Properties
  Accessible surface: 525.64  Positive charged surface: 349.324  Negative charged surface: 166.059  Volume: 276.75
  Hydrophobic surface: 487.109  Hydrophilic surface: 38.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02845951
PUBCHEM-ZINC02005616