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ASINEX-ZINC04967740

 MMsINC code: MMs00416616
Type: Ionized
Formula: C23H27FN5O+
SMILES:   Fc1cc(ccc1)C1(O)CC2[NH+](C(C1)CC2)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H26FN5O/c24-19-8-4-7-18(13-19)23(30)14-20-9-10-21(15-23)28(20)16-22-25-26-27-29(22)12-11-17-5-2-1-3-6-17/h1-8,13,20-21,30H,9-12,14-16H2/p+1/t20-,21+,23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -3.70282  SlogP: 2.49667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183023  Sterimol/B1: 2.8699  Sterimol/B2: 3.81622  Sterimol/B3: 5.78092
  Sterimol/B4: 9.0263  Sterimol/L: 14.25 
 
 Surface and Volume Properties
  Accessible surface: 655.568  Positive charged surface: 368.441  Negative charged surface: 253.01  Volume: 397.5
  Hydrophobic surface: 584.142  Hydrophilic surface: 71.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00416615
ASINEX-ZINC04967740