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PUBCHEM-ZINC06911840

 MMsINC code: MMs03901499
Type: Neutral
Formula: C21H20FN3O4
SMILES:   Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)c1ccccc1)C
InChI:   InChI=1/C21H20FN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.406 g/mol  logS: -4.42634  SlogP: 2.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497164  Sterimol/B1: 2.01281  Sterimol/B2: 3.68241  Sterimol/B3: 5.81561
  Sterimol/B4: 6.32166  Sterimol/L: 20.0934 
 
 Surface and Volume Properties
  Accessible surface: 661.285  Positive charged surface: 371.045  Negative charged surface: 285.087  Volume: 361.375
  Hydrophobic surface: 498.141  Hydrophilic surface: 163.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03901500
PUBCHEM-ZINC06911840