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ASINEX-ZINC04230438

 MMsINC code: MMs00319487
Type: Neutral
Formula: C23H26F2N5+
SMILES:   Fc1ccc(cc1)C=1CC[NH+](CC=1)C(c1ccc(F)cc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H25F2N5/c1-23(2,3)30-22(26-27-28-30)21(18-6-10-20(25)11-7-18)29-14-12-17(13-15-29)16-4-8-19(24)9-5-16/h4-12,21H,13-15H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.492 g/mol  logS: -4.56191  SlogP: 3.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100778  Sterimol/B1: 3.20589  Sterimol/B2: 4.76889  Sterimol/B3: 5.48302
  Sterimol/B4: 7.28114  Sterimol/L: 17.896 
 
 Surface and Volume Properties
  Accessible surface: 658.945  Positive charged surface: 367.357  Negative charged surface: 257.311  Volume: 398.5
  Hydrophobic surface: 568.924  Hydrophilic surface: 90.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00319488
ASINEX-ZINC04230438