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PUBCHEM-ZINC05929690

 MMsINC code: MMs03448608
Type: Ionized
Formula: C20H18FN4O2+
SMILES:   Fc1cc2c(N3C(=Nc4c(cccc4)C3=O)C2=O)cc1N1CC([NH2+]CC1)C
InChI:   InChI=1/C20H17FN4O2/c1-11-10-24(7-6-22-11)17-9-16-13(8-14(17)21)18(26)19-23-15-5-3-2-4-12(15)20(27)25(16)19/h2-5,8-9,11,22H,6-7,10H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.388 g/mol  logS: -4.80406  SlogP: 1.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033189  Sterimol/B1: 2.05946  Sterimol/B2: 2.11323  Sterimol/B3: 4.71095
  Sterimol/B4: 8.33393  Sterimol/L: 17.0065 
 
 Surface and Volume Properties
  Accessible surface: 584.423  Positive charged surface: 380.312  Negative charged surface: 204.111  Volume: 331.875
  Hydrophobic surface: 409.574  Hydrophilic surface: 174.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03448607
PUBCHEM-ZINC05929690