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PUBCHEM-ZINC05140040

 MMsINC code: MMs03211872
Type: Neutral
Formula: C21H26N2O2
SMILES:   Oc1cc2c(nccc2C(O)(CC)C2N3C/C(/C(C2)CC3)=C\C)cc1
InChI:   InChI=1/C21H26N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(25,4-2)18-7-9-22-19-6-5-16(24)12-17(18)19/h3,5-7,9,12,15,20,24-25H,4,8,10-11,13H2,1-2H3/b14-3+/t15-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.10328  SlogP: 3.89  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24157  Sterimol/B1: 2.45971  Sterimol/B2: 2.55666  Sterimol/B3: 6.44913
  Sterimol/B4: 7.62321  Sterimol/L: 13.5522 
 
 Surface and Volume Properties
  Accessible surface: 559.174  Positive charged surface: 398.801  Negative charged surface: 159.822  Volume: 336.875
  Hydrophobic surface: 437.329  Hydrophilic surface: 121.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03211873
PUBCHEM-ZINC05140040