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ENAMINE-ZINC03264568

 MMsINC code: MMs01338797
Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1ccc(-n2nc(c3c2NC=2C(C3c3oc(cc3)C)C(=O)CCC=2)C)cc1
InChI:   InChI=1/C22H20FN3O2/c1-12-6-11-18(28-12)21-19-13(2)25-26(15-9-7-14(23)8-10-15)22(19)24-16-4-3-5-17(27)20(16)21/h4,6-11,20-21,24H,3,5H2,1-2H3/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=103.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -4.71805  SlogP: 4.64164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142025  Sterimol/B1: 2.19328  Sterimol/B2: 2.27851  Sterimol/B3: 6.03629
  Sterimol/B4: 9.45859  Sterimol/L: 15.7501 
 
 Surface and Volume Properties
  Accessible surface: 608.423  Positive charged surface: 343.323  Negative charged surface: 265.1  Volume: 353
  Hydrophobic surface: 539.601  Hydrophilic surface: 68.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.