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ASINEX-ZINC04875068

 MMsINC code: MMs00392027
Type: Ionized
Formula: C19H28FN6O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C(=O)N)c1nnnn1CCC(C)C
InChI:   InChI=1/C19H27FN6O/c1-13(2)7-12-26-19(22-23-24-26)17(14-3-5-16(20)6-4-14)25-10-8-15(9-11-25)18(21)27/h3-6,13,15,17H,7-12H2,1-2H3,(H2,21,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -3.11807  SlogP: 1.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156193  Sterimol/B1: 2.2249  Sterimol/B2: 2.73998  Sterimol/B3: 6.88307
  Sterimol/B4: 10.5567  Sterimol/L: 15.8552 
 
 Surface and Volume Properties
  Accessible surface: 636.689  Positive charged surface: 401.187  Negative charged surface: 202.452  Volume: 371.625
  Hydrophobic surface: 457.254  Hydrophilic surface: 179.435
 
 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:


MMs00392026
ASINEX-ZINC04875068