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KEYORGANICS-ZINC02582782

 MMsINC code: MMs02111080
Type: Neutral
Formula: C20H18F7N3O
SMILES:   Fc1ccc(N2CCN(CC2)CC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1
InChI:   InChI=1/C20H18F7N3O/c21-15-1-3-17(4-2-15)30-7-5-29(6-8-30)12-18(31)28-16-10-13(19(22,23)24)9-14(11-16)20(25,26)27/h1-4,9-11H,5-8,12H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.37 g/mol  logS: -5.76353  SlogP: 5.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659812  Sterimol/B1: 2.61026  Sterimol/B2: 4.70712  Sterimol/B3: 5.00507
  Sterimol/B4: 5.25471  Sterimol/L: 19.6988 
 
 Surface and Volume Properties
  Accessible surface: 657.768  Positive charged surface: 308.3  Negative charged surface: 349.468  Volume: 355.625
  Hydrophobic surface: 401.883  Hydrophilic surface: 255.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02111081
KEYORGANICS-ZINC02582782