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PEAKDALE-ZINC04228440

 MMsINC code: MMs02615678
Type: Neutral
Formula: C23H26FN5O
SMILES:   Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCN2CCOCC2)c1)C
InChI:   InChI=1/C23H26FN5O/c1-17-27-22(14-23(28-17)26-7-2-8-29-9-11-30-12-10-29)20-13-19(15-25-16-20)18-3-5-21(24)6-4-18/h3-6,13-16H,2,7-12H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.493 g/mol  logS: -4.63729  SlogP: 3.78732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125605  Sterimol/B1: 2.1673  Sterimol/B2: 2.75729  Sterimol/B3: 3.4811
  Sterimol/B4: 9.4495  Sterimol/L: 22.4121 
 
 Surface and Volume Properties
  Accessible surface: 725.642  Positive charged surface: 507.023  Negative charged surface: 202.407  Volume: 394.375
  Hydrophobic surface: 627.058  Hydrophilic surface: 98.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02615679
PEAKDALE-ZINC04228440