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ASINEX-ZINC04190589

 MMsINC code: MMs00316760
Type: Tautomer
Formula: C18H26FN5
SMILES:   Fc1ccc(cc1)C(N(CC)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H26FN5/c1-3-23(4-2)17(14-10-12-15(19)13-11-14)18-20-21-22-24(18)16-8-6-5-7-9-16/h10-13,16-17H,3-9H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.439 g/mol  logS: -3.12118  SlogP: 3.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176139  Sterimol/B1: 2.51495  Sterimol/B2: 4.28433  Sterimol/B3: 4.40026
  Sterimol/B4: 8.55791  Sterimol/L: 13.1678 
 
 Surface and Volume Properties
  Accessible surface: 550.906  Positive charged surface: 356.766  Negative charged surface: 164.137  Volume: 325.875
  Hydrophobic surface: 498.827  Hydrophilic surface: 52.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00316759
ASINEX-ZINC04190589