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COMGENEX-ZINC06690660

 MMsINC code: MMs01186141
Type: Neutral
Formula: C21H22FN3O4
SMILES:   Fc1ccccc1CC(=O)NC(C)c1nc2cc(ccc2n1CCOC)C(O)=O
InChI:   InChI=1/C21H22FN3O4/c1-13(23-19(26)12-14-5-3-4-6-16(14)22)20-24-17-11-15(21(27)28)7-8-18(17)25(20)9-10-29-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)(H,27,28)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.422 g/mol  logS: -4.24014  SlogP: 3.30177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866603  Sterimol/B1: 2.21466  Sterimol/B2: 3.92295  Sterimol/B3: 6.18666
  Sterimol/B4: 8.54419  Sterimol/L: 19.4482 
 
 Surface and Volume Properties
  Accessible surface: 686.35  Positive charged surface: 438.064  Negative charged surface: 248.286  Volume: 370.25
  Hydrophobic surface: 511.678  Hydrophilic surface: 174.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01186142
COMGENEX-ZINC06690660