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ASINEX-ZINC04910216

 MMsINC code: MMs00403399
Type: Neutral
Formula: C18H25FN6O
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)Cc1nnnn1C(C)(C)C
InChI:   InChI=1/C18H25FN6O/c1-18(2,3)25-16(21-22-23-25)12-24-9-7-15(8-10-24)20-17(26)13-5-4-6-14(19)11-13/h4-6,11,15H,7-10,12H2,1-3H3,(H,20,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -2.7022  SlogP: 2.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06989  Sterimol/B1: 3.265  Sterimol/B2: 3.78141  Sterimol/B3: 4.6838
  Sterimol/B4: 5.73233  Sterimol/L: 17.8847 
 
 Surface and Volume Properties
  Accessible surface: 613.374  Positive charged surface: 362.443  Negative charged surface: 216.609  Volume: 344.875
  Hydrophobic surface: 497.359  Hydrophilic surface: 116.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403400
ASINEX-ZINC04910216