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PUBCHEM-ZINC03610904

 MMsINC code: MMs03021928
Type: Neutral
Formula: C17H21NO2
SMILES:   O(c1ccccc1OC(CN(C)C)C)c1ccccc1
InChI:   InChI=1/C17H21NO2/c1-14(13-18(2)3)19-16-11-7-8-12-17(16)20-15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.44307  SlogP: 3.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14262  Sterimol/B1: 2.42933  Sterimol/B2: 3.92372  Sterimol/B3: 5.66528
  Sterimol/B4: 6.62361  Sterimol/L: 14.3928 
 
 Surface and Volume Properties
  Accessible surface: 552.365  Positive charged surface: 392.913  Negative charged surface: 159.452  Volume: 285.75
  Hydrophobic surface: 528.699  Hydrophilic surface: 23.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03021929
PUBCHEM-ZINC03610904