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ASINEX-ZINC04862029

 MMsINC code: MMs00388745
Type: Ionized
Formula: C19H28FN6O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C(=O)N)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H27FN6O/c1-4-19(2,3)26-18(22-23-24-26)16(13-5-7-15(20)8-6-13)25-11-9-14(10-12-25)17(21)27/h5-8,14,16H,4,9-12H2,1-3H3,(H2,21,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -2.74205  SlogP: 1.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137391  Sterimol/B1: 3.36231  Sterimol/B2: 3.5768  Sterimol/B3: 5.02445
  Sterimol/B4: 8.30291  Sterimol/L: 17.0815 
 
 Surface and Volume Properties
  Accessible surface: 612.963  Positive charged surface: 386.087  Negative charged surface: 192.729  Volume: 367.75
  Hydrophobic surface: 432.016  Hydrophilic surface: 180.947
 
 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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MMs00388744
ASINEX-ZINC04862029