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ASINEX-ZINC04230865

 MMsINC code: MMs00320339
Type: Tautomer
Formula: C23H30FN5
SMILES:   Fc1ccc(cc1)CN(C(C(C)C)c1nnnn1C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C23H30FN5/c1-17(2)21(22-25-26-27-29(22)23(3,4)5)28(15-18-9-7-6-8-10-18)16-19-11-13-20(24)14-12-19/h6-14,17,21H,15-16H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.526 g/mol  logS: -4.4759  SlogP: 5.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.476565  Sterimol/B1: 2.5378  Sterimol/B2: 4.60635  Sterimol/B3: 7.41084
  Sterimol/B4: 7.66922  Sterimol/L: 13.2602 
 
 Surface and Volume Properties
  Accessible surface: 606.775  Positive charged surface: 335.64  Negative charged surface: 241.785  Volume: 395.25
  Hydrophobic surface: 515.551  Hydrophilic surface: 91.224
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00320338
ASINEX-ZINC04230865