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ASINEX-ZINC04859905

 MMsINC code: MMs00386960
Type: Neutral
Formula: C20H19FN4O2
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)CC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C20H19FN4O2/c21-15-5-3-4-14(12-15)20(27)25-10-8-24(9-11-25)13-18-22-17-7-2-1-6-16(17)19(26)23-18/h1-7,12H,8-11,13H2,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.396 g/mol  logS: -4.36764  SlogP: 2.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708372  Sterimol/B1: 2.65775  Sterimol/B2: 3.60565  Sterimol/B3: 3.79696
  Sterimol/B4: 7.9775  Sterimol/L: 15.9525 
 
 Surface and Volume Properties
  Accessible surface: 597.987  Positive charged surface: 363.254  Negative charged surface: 234.734  Volume: 336
  Hydrophobic surface: 483.637  Hydrophilic surface: 114.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00386961
ASINEX-ZINC04859905