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CHEMDIV-ZINC02921797

 MMsINC code: MMs00891437
Type: Neutral
Formula: C23H21FN5+
SMILES:   Fc1ccccc1-c1nc(N2CCN(CC2)c2[nH+]cccc2)c2c(n1)cccc2
InChI:   InChI=1/C23H20FN5/c24-19-9-3-1-7-17(19)22-26-20-10-4-2-8-18(20)23(27-22)29-15-13-28(14-16-29)21-11-5-6-12-25-21/h1-12H,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.454 g/mol  logS: -6.25305  SlogP: 3.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571743  Sterimol/B1: 2.56318  Sterimol/B2: 3.42507  Sterimol/B3: 3.94418
  Sterimol/B4: 10.6242  Sterimol/L: 18.1422 
 
 Surface and Volume Properties
  Accessible surface: 642.624  Positive charged surface: 418.975  Negative charged surface: 214.38  Volume: 373.75
  Hydrophobic surface: 554.712  Hydrophilic surface: 87.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00891438
CHEMDIV-ZINC02921797