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ASINEX-ZINC04230654

 MMsINC code: MMs00319914
Type: Ionized
Formula: C16H22FN6+
SMILES:   Fc1ccc(cc1)Cn1nnnc1CN1CC2[NH+](CCC2)CC1
InChI:   InChI=1/C16H21FN6/c17-14-5-3-13(4-6-14)10-23-16(18-19-20-23)12-21-8-9-22-7-1-2-15(22)11-21/h3-6,15H,1-2,7-12H2/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.392 g/mol  logS: -1.57034  SlogP: 0.2562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795505  Sterimol/B1: 2.8146  Sterimol/B2: 4.52467  Sterimol/B3: 5.0922
  Sterimol/B4: 5.46176  Sterimol/L: 14.343 
 
 Surface and Volume Properties
  Accessible surface: 559.009  Positive charged surface: 374.526  Negative charged surface: 150.727  Volume: 305.375
  Hydrophobic surface: 483.61  Hydrophilic surface: 75.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00319912
ASINEX-ZINC04230654