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CHEMDIV-ZINC01447664

 MMsINC code: MMs00865931
Type: Ionized
Formula: C24H25FN5O+
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCC[NH+]2CCOCC2)-c2ccccc2)cc1
InChI:   InChI=1/C24H24FN5O/c25-19-6-8-20(9-7-19)30-16-21(18-4-2-1-3-5-18)22-23(27-17-28-24(22)30)26-10-11-29-12-14-31-15-13-29/h1-9,16-17H,10-15H2,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -6.52663  SlogP: 2.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308546  Sterimol/B1: 2.45816  Sterimol/B2: 3.38064  Sterimol/B3: 3.4597
  Sterimol/B4: 10.3153  Sterimol/L: 20.0209 
 
 Surface and Volume Properties
  Accessible surface: 706.073  Positive charged surface: 484.292  Negative charged surface: 217.467  Volume: 404.875
  Hydrophobic surface: 603.712  Hydrophilic surface: 102.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00865930
CHEMDIV-ZINC01447664