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PUBCHEM-ZINC05639752

 MMsINC code: MMs03331937
Type: Neutral
Formula: C21H23NO2
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)cccc4)CC1CC1
InChI:   InChI=1/C21H23NO2/c1-24-18-11-15-8-9-22(12-13-6-7-13)17-10-14-4-2-3-5-16(14)20(19(15)17)21(18)23/h2-5,11,13,17,23H,6-10,12H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.36759  SlogP: 4.02854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474051  Sterimol/B1: 1.969  Sterimol/B2: 2.76696  Sterimol/B3: 3.54675
  Sterimol/B4: 11.0126  Sterimol/L: 14.1874 
 
 Surface and Volume Properties
  Accessible surface: 569.665  Positive charged surface: 406.751  Negative charged surface: 153.613  Volume: 324.625
  Hydrophobic surface: 486.873  Hydrophilic surface: 82.792
 
 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


MMs03331938
PUBCHEM-ZINC05639752