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PEAKDALE-ZINC01738771

 MMsINC code: MMs02614502
Type: Ionized
Formula: C23H26FN4O+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCC[NH+]2CCOCC2)c1)-c1ccccc1
InChI:   InChI=1/C23H25FN4O/c24-20-9-7-18(8-10-20)21-17-22(25-11-4-12-28-13-15-29-16-14-28)27-23(26-21)19-5-2-1-3-6-19/h1-3,5-10,17H,4,11-16H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.13803  SlogP: 2.6668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251254  Sterimol/B1: 2.55815  Sterimol/B2: 2.82033  Sterimol/B3: 3.63686
  Sterimol/B4: 12.1888  Sterimol/L: 18.6256 
 
 Surface and Volume Properties
  Accessible surface: 714.908  Positive charged surface: 485.095  Negative charged surface: 219.524  Volume: 393.25
  Hydrophobic surface: 622.497  Hydrophilic surface: 92.411
 
 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:


MMs02614501
PEAKDALE-ZINC01738771