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IBS-ZINC04748776

 MMsINC code: MMs01891714
Type: Neutral
Formula: C21H23FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)CC(=O)N1N=CCC1c1ccccc1
InChI:   InChI=1/C21H23FN4O/c22-18-8-4-5-9-20(18)25-14-12-24(13-15-25)16-21(27)26-19(10-11-23-26)17-6-2-1-3-7-17/h1-9,11,19H,10,12-16H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.44 g/mol  logS: -3.75848  SlogP: 3.0026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713786  Sterimol/B1: 2.46187  Sterimol/B2: 3.38408  Sterimol/B3: 4.43425
  Sterimol/B4: 8.26286  Sterimol/L: 17.0187 
 
 Surface and Volume Properties
  Accessible surface: 640.352  Positive charged surface: 431.305  Negative charged surface: 209.047  Volume: 355
  Hydrophobic surface: 574.715  Hydrophilic surface: 65.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01891715
IBS-ZINC04748776