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ASINEX-ZINC01343770

 MMsINC code: MMs00241079
Type: Neutral
Formula: C20H20FN5O5
SMILES:   Fc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(NC(=O)C)cc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C20H20FN5O5/c1-12(27)22-13-4-6-14(7-5-13)23-19(28)17-3-2-10-25(17)20(29)24-15-8-9-16(21)18(11-15)26(30)31/h4-9,11,17H,2-3,10H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=109.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.408 g/mol  logS: -5.16567  SlogP: 3.3273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08266  Sterimol/B1: 3.99698  Sterimol/B2: 4.02818  Sterimol/B3: 4.6435
  Sterimol/B4: 9.41219  Sterimol/L: 17.7674 
 
 Surface and Volume Properties
  Accessible surface: 691.477  Positive charged surface: 391.854  Negative charged surface: 299.622  Volume: 370.25
  Hydrophobic surface: 503.591  Hydrophilic surface: 187.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.