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PUBCHEM-ZINC03604617

 MMsINC code: MMs03020040
Type: Neutral
Formula: C20H23NO2
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)cccc4)CCC
InChI:   InChI=1/C20H23NO2/c1-3-9-21-10-8-14-12-17(23-2)20(22)19-15-7-5-4-6-13(15)11-16(21)18(14)19/h4-7,12,16,22H,3,8-11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.26786  SlogP: 4.02854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478046  Sterimol/B1: 2.69809  Sterimol/B2: 3.6658  Sterimol/B3: 4.97993
  Sterimol/B4: 7.65393  Sterimol/L: 14.749 
 
 Surface and Volume Properties
  Accessible surface: 544.345  Positive charged surface: 400.352  Negative charged surface: 135.736  Volume: 312.75
  Hydrophobic surface: 478.195  Hydrophilic surface: 66.15
 
 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


MMs03020041
PUBCHEM-ZINC03604617