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COMGENEX-ZINC06696482

 MMsINC code: MMs01188254
Type: Neutral
Formula: C20H20FN3O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)C(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H20FN3O3/c1-12(2)19(25)22-10-18-23-16-9-14(20(26)27)5-8-17(16)24(18)11-13-3-6-15(21)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,22,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.396 g/mol  logS: -4.11972  SlogP: 3.7269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119144  Sterimol/B1: 3.48193  Sterimol/B2: 3.95009  Sterimol/B3: 4.16904
  Sterimol/B4: 7.09715  Sterimol/L: 16.8692 
 
 Surface and Volume Properties
  Accessible surface: 598.766  Positive charged surface: 335.23  Negative charged surface: 263.535  Volume: 343.25
  Hydrophobic surface: 395.629  Hydrophilic surface: 203.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01188255
COMGENEX-ZINC06696482