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ASINEX-ZINC04967725

 MMsINC code: MMs00416595
Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1ccccc1C1(O)CCN(CC1)Cc1nnnn1Cc1ccc(cc1)C
InChI:   InChI=1/C21H24FN5O/c1-16-6-8-17(9-7-16)14-27-20(23-24-25-27)15-26-12-10-21(28,11-13-26)18-4-2-3-5-19(18)22/h2-9,28H,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -3.58728  SlogP: 3.49682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080306  Sterimol/B1: 2.40259  Sterimol/B2: 4.00846  Sterimol/B3: 4.29226
  Sterimol/B4: 7.50248  Sterimol/L: 19.1979 
 
 Surface and Volume Properties
  Accessible surface: 632.653  Positive charged surface: 354.519  Negative charged surface: 243.194  Volume: 361.875
  Hydrophobic surface: 549.991  Hydrophilic surface: 82.662
 
 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


MMs00416596
ASINEX-ZINC04967725