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CHEMDIV-ZINC02940098

 MMsINC code: MMs00895147
Type: Neutral
Formula: C20H21FN2O3
SMILES:   Fc1cc(NC(=O)C2N(CCC2)C(OCc2ccccc2)=O)ccc1C
InChI:   InChI=1/C20H21FN2O3/c1-14-9-10-16(12-17(14)21)22-19(24)18-8-5-11-23(18)20(25)26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.397 g/mol  logS: -4.5061  SlogP: 4.14022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692809  Sterimol/B1: 2.18911  Sterimol/B2: 3.08769  Sterimol/B3: 4.3786
  Sterimol/B4: 8.43306  Sterimol/L: 18.7694 
 
 Surface and Volume Properties
  Accessible surface: 648.078  Positive charged surface: 403.637  Negative charged surface: 244.441  Volume: 340.25
  Hydrophobic surface: 585.571  Hydrophilic surface: 62.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.