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PUBCHEM-ZINC03736700

 MMsINC code: MMs03064133
Type: Neutral
Formula: C19H19FN2O2
SMILES:   Fc1cc(C2NCCc3c2[nH]c2c3cc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C19H19FN2O2/c1-23-12-4-5-16-14(10-12)13-7-8-21-18(19(13)22-16)15-9-11(20)3-6-17(15)24-2/h3-6,9-10,18,21-22H,7-8H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.371 g/mol  logS: -3.91571  SlogP: 3.65477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126021  Sterimol/B1: 3.67331  Sterimol/B2: 4.35183  Sterimol/B3: 4.81445
  Sterimol/B4: 7.01851  Sterimol/L: 15.4729 
 
 Surface and Volume Properties
  Accessible surface: 566.411  Positive charged surface: 392.312  Negative charged surface: 168.152  Volume: 307.25
  Hydrophobic surface: 530.192  Hydrophilic surface: 36.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03064134
PUBCHEM-ZINC03736700