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ASINEX-ZINC04873599

 MMsINC code: MMs00391278
Type: Ionized
Formula: C18H26FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C(=O)N)C(C)C
InChI:   InChI=1/C18H25FN6O/c1-12(2)16(24-9-7-14(8-10-24)17(20)26)18-21-22-23-25(18)11-13-3-5-15(19)6-4-13/h3-6,12,14,16H,7-11H2,1-2H3,(H2,20,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -2.2894  SlogP: 0.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25166  Sterimol/B1: 2.6227  Sterimol/B2: 2.77594  Sterimol/B3: 6.95851
  Sterimol/B4: 9.78458  Sterimol/L: 13.6929 
 
 Surface and Volume Properties
  Accessible surface: 577.217  Positive charged surface: 350.145  Negative charged surface: 193.576  Volume: 352.375
  Hydrophobic surface: 400.976  Hydrophilic surface: 176.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00391277
ASINEX-ZINC04873599