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ASINEX-ZINC04910289

 MMsINC code: MMs00403438
Type: Neutral
Formula: C20H27FN6O
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)Cc1nnnn1C1CCCCC1
InChI:   InChI=1/C20H27FN6O/c21-16-6-4-5-15(13-16)20(28)22-17-9-11-26(12-10-17)14-19-23-24-25-27(19)18-7-2-1-3-8-18/h4-6,13,17-18H,1-3,7-12,14H2,(H,22,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -3.19171  SlogP: 3.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645117  Sterimol/B1: 3.07118  Sterimol/B2: 3.61504  Sterimol/B3: 4.5236
  Sterimol/B4: 7.46332  Sterimol/L: 17.868 
 
 Surface and Volume Properties
  Accessible surface: 644.381  Positive charged surface: 392.65  Negative charged surface: 217.292  Volume: 367.625
  Hydrophobic surface: 561.528  Hydrophilic surface: 82.853
 
 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


MMs00403439
ASINEX-ZINC04910289