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COMGENEX-ZINC06690779

 MMsINC code: MMs01186306
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(O)=O
InChI:   InChI=1/C21H22FN3O3/c1-13(2)12-25-18-7-6-15(21(27)28)11-17(18)24-19(25)8-9-23-20(26)14-4-3-5-16(22)10-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.50104  SlogP: 3.76847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050117  Sterimol/B1: 3.08784  Sterimol/B2: 3.25962  Sterimol/B3: 4.12106
  Sterimol/B4: 8.2192  Sterimol/L: 20.0983 
 
 Surface and Volume Properties
  Accessible surface: 657.128  Positive charged surface: 383.199  Negative charged surface: 273.929  Volume: 361.25
  Hydrophobic surface: 458.971  Hydrophilic surface: 198.157
 
 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


MMs01186307
COMGENEX-ZINC06690779