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ASINEX-ZINC04850031

 MMsINC code: MMs00380952
Type: Tautomer
Formula: C19H29FN6
SMILES:   Fc1ccc(N2CCN(CC2)C(CCC)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C19H29FN6/c1-5-6-17(18-21-22-23-26(18)19(2,3)4)25-13-11-24(12-14-25)16-9-7-15(20)8-10-16/h7-10,17H,5-6,11-14H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.481 g/mol  logS: -3.12414  SlogP: 3.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932494  Sterimol/B1: 2.12052  Sterimol/B2: 2.93003  Sterimol/B3: 5.35271
  Sterimol/B4: 9.39911  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 603.762  Positive charged surface: 367.099  Negative charged surface: 203.425  Volume: 357
  Hydrophobic surface: 499.733  Hydrophilic surface: 104.029
 
 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:


MMs00380951
ASINEX-ZINC04850031