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COMGENEX-ZINC06696684

 MMsINC code: MMs01188490
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)CC(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C21H22FN3O3/c1-13(2)9-20(26)23-11-19-24-17-10-15(21(27)28)5-8-18(17)25(19)12-14-3-6-16(22)7-4-14/h3-8,10,13H,9,11-12H2,1-2H3,(H,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.94839  SlogP: 4.117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842258  Sterimol/B1: 2.62499  Sterimol/B2: 3.64924  Sterimol/B3: 4.12814
  Sterimol/B4: 8.37344  Sterimol/L: 18.1112 
 
 Surface and Volume Properties
  Accessible surface: 628.464  Positive charged surface: 367.708  Negative charged surface: 260.755  Volume: 359
  Hydrophobic surface: 420.186  Hydrophilic surface: 208.278
 
 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


MMs01188491
COMGENEX-ZINC06696684