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CHEMDIV-ZINC07003544

 MMsINC code: MMs01070145
Type: Ionized
Formula: C22H27FN5O2+
SMILES:   Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCCC[NH+]2CCOCC2)C)C)ccc1
InChI:   InChI=1/C22H26FN5O2/c1-15-13-19(22(29)24-7-4-8-27-9-11-30-12-10-27)20-16(2)26-28(21(20)25-15)18-6-3-5-17(23)14-18/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -4.79903  SlogP: 1.21144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469481  Sterimol/B1: 1.969  Sterimol/B2: 4.03093  Sterimol/B3: 5.1341
  Sterimol/B4: 9.19593  Sterimol/L: 21.797 
 
 Surface and Volume Properties
  Accessible surface: 715.825  Positive charged surface: 504.632  Negative charged surface: 205.618  Volume: 398.875
  Hydrophobic surface: 634.724  Hydrophilic surface: 81.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01070144
CHEMDIV-ZINC07003544