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ASINEX-ZINC04618603

 MMsINC code: MMs00356525
Type: Ionized
Formula: C22H28FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCN(CC1)c1ccc(O)cc1)C(C)C
InChI:   InChI=1/C22H27FN6O/c1-16(2)21(22-24-25-26-29(22)15-17-3-5-18(23)6-4-17)28-13-11-27(12-14-28)19-7-9-20(30)10-8-19/h3-10,16,21,30H,11-15H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -3.21062  SlogP: 2.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153846  Sterimol/B1: 1.969  Sterimol/B2: 2.70766  Sterimol/B3: 6.20895
  Sterimol/B4: 8.3139  Sterimol/L: 17.7034 
 
 Surface and Volume Properties
  Accessible surface: 653.665  Positive charged surface: 397.262  Negative charged surface: 223.211  Volume: 403.25
  Hydrophobic surface: 520.916  Hydrophilic surface: 132.749
 
 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:


MMs00356524
ASINEX-ZINC04618603