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COMGENEX-ZINC06690723

 MMsINC code: MMs01186220
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccccc1C(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(O)=O
InChI:   InChI=1/C21H22FN3O3/c1-13(2)12-25-18-8-7-14(21(27)28)11-17(18)24-19(25)9-10-23-20(26)15-5-3-4-6-16(15)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4222 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: 0.0611078  Sterimol/B1: 2.09219  Sterimol/B2: 3.37959  Sterimol/B3: 4.50302
  Sterimol/B4: 8.8424  Sterimol/L: 20.1444 
 
 Surface and Volume Properties
  Accessible surface: 645.865  Positive charged surface: 385.831  Negative charged surface: 260.034  Volume: 361.5
  Hydrophobic surface: 448.62  Hydrophilic surface: 197.245
 
 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


MMs01186221
COMGENEX-ZINC06690723