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ENAMINE-ZINC03498714

 MMsINC code: MMs01475513
Type: Neutral
Formula: C22H21FN4O3
SMILES:   Fc1ccc(cc1)C(NC(=O)CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H21FN4O3/c1-13(14-6-8-16(23)9-7-14)25-20(28)12-27-21(29)19(26-22(27)30)10-15-11-24-18-5-3-2-4-17(15)18/h2-9,11,13,19,24H,10,12H2,1H3,(H,25,28)(H,26,30)/t13-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.433 g/mol  logS: -4.71642  SlogP: 2.74277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536198  Sterimol/B1: 2.29331  Sterimol/B2: 4.00134  Sterimol/B3: 6.09506
  Sterimol/B4: 6.20602  Sterimol/L: 20.2318 
 
 Surface and Volume Properties
  Accessible surface: 678.578  Positive charged surface: 379.747  Negative charged surface: 294.183  Volume: 372.5
  Hydrophobic surface: 490.335  Hydrophilic surface: 188.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.