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ASINEX-ZINC04968387

 MMsINC code: MMs00417354
Type: Ionized
Formula: C23H28FN6+
SMILES:   Fc1cc(ccc1)C(N1CC2[NH+](CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-20-9-4-8-19(16-20)22(29-15-14-28-12-5-10-21(28)17-29)23-25-26-27-30(23)13-11-18-6-2-1-3-7-18/h1-4,6-9,16,21-22H,5,10-15,17H2/p+1/t21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -3.39971  SlogP: 1.86907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219248  Sterimol/B1: 2.98164  Sterimol/B2: 3.19022  Sterimol/B3: 7.59973
  Sterimol/B4: 9.99307  Sterimol/L: 15.6541 
 
 Surface and Volume Properties
  Accessible surface: 675.439  Positive charged surface: 418.363  Negative charged surface: 224.456  Volume: 402.75
  Hydrophobic surface: 614.683  Hydrophilic surface: 60.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00417352
ASINEX-ZINC04968387