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PUBCHEM-ZINC05639755

 MMsINC code: MMs03331939
Type: Neutral
Formula: C20H21NO2
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)cccc4)CC=C
InChI:   InChI=1/C20H21NO2/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/h3-7,12,16,22H,1,8-11H2,2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -4.23511  SlogP: 3.80454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512088  Sterimol/B1: 1.969  Sterimol/B2: 3.05544  Sterimol/B3: 3.37482
  Sterimol/B4: 11.0607  Sterimol/L: 14.0037 
 
 Surface and Volume Properties
  Accessible surface: 546.413  Positive charged surface: 377.087  Negative charged surface: 159.825  Volume: 307.875
  Hydrophobic surface: 454.443  Hydrophilic surface: 91.97
 
 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


MMs03331940
PUBCHEM-ZINC05639755