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CHEMDIV-ZINC05051555

 MMsINC code: MMs00983570
Type: Neutral
Formula: C19H24FN6+
SMILES:   Fc1ccc(cc1)-c1n2N=C(NCC[NH+]3CCCCC3C)C=Cc2nn1
InChI:   InChI=1/C19H23FN6/c1-14-4-2-3-12-25(14)13-11-21-17-9-10-18-22-23-19(26(18)24-17)15-5-7-16(20)8-6-15/h5-10,14H,2-4,11-13H2,1H3,(H,21,24)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -4.65219  SlogP: 1.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616331  Sterimol/B1: 2.30841  Sterimol/B2: 4.41621  Sterimol/B3: 6.38322
  Sterimol/B4: 6.56356  Sterimol/L: 18.6871 
 
 Surface and Volume Properties
  Accessible surface: 627.438  Positive charged surface: 405.604  Negative charged surface: 221.835  Volume: 348.625
  Hydrophobic surface: 512.683  Hydrophilic surface: 114.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00983571
CHEMDIV-ZINC05051555