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NANOSIN-ZINC01878969

 MMsINC code: MMs02199367
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccccc1\C=N\NC(=O)CCCCCNC(=O)c1ccccc1
InChI:   InChI=1/C20H22FN3O2/c21-18-12-7-6-11-17(18)15-23-24-19(25)13-5-2-8-14-22-20(26)16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15H,2,5,8,13-14H2,(H,22,26)(H,24,25)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.49293  SlogP: 3.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00395807  Sterimol/B1: 2.37382  Sterimol/B2: 2.37708  Sterimol/B3: 3.11579
  Sterimol/B4: 5.47459  Sterimol/L: 24.3249 
 
 Surface and Volume Properties
  Accessible surface: 687.64  Positive charged surface: 429.93  Negative charged surface: 257.71  Volume: 348.5
  Hydrophobic surface: 562.819  Hydrophilic surface: 124.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.