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PUBCHEM-ZINC03604620

 MMsINC code: MMs03020042
Type: Neutral
Formula: C19H21NO2
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)cccc4)CC
InChI:   InChI=1/C19H21NO2/c1-3-20-9-8-13-11-16(22-2)19(21)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15,21H,3,8-10H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -4.06609  SlogP: 3.63844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583347  Sterimol/B1: 2.53933  Sterimol/B2: 3.44602  Sterimol/B3: 3.86937
  Sterimol/B4: 8.76567  Sterimol/L: 13.8859 
 
 Surface and Volume Properties
  Accessible surface: 518.827  Positive charged surface: 375.09  Negative charged surface: 134.657  Volume: 295
  Hydrophobic surface: 451.993  Hydrophilic surface: 66.834
 
 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


MMs03020043
PUBCHEM-ZINC03604620