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PUBCHEM-ZINC02714753

 MMsINC code: MMs02911811
Type: Ionized
Formula: C23H25FN5+
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCCC[NH+](C)C)-c2ccccc2)cc1
InChI:   InChI=1/C23H24FN5/c1-28(2)14-6-13-25-22-21-20(17-7-4-3-5-8-17)15-29(23(21)27-16-26-22)19-11-9-18(24)10-12-19/h3-5,7-12,15-16H,6,13-14H2,1-2H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.486 g/mol  logS: -6.43692  SlogP: 3.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03511  Sterimol/B1: 3.16662  Sterimol/B2: 4.02536  Sterimol/B3: 4.37415
  Sterimol/B4: 7.94487  Sterimol/L: 20.1746 
 
 Surface and Volume Properties
  Accessible surface: 695.673  Positive charged surface: 491.416  Negative charged surface: 200.152  Volume: 394.25
  Hydrophobic surface: 569.219  Hydrophilic surface: 126.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02911810
PUBCHEM-ZINC02714753