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PEAKDALE-ZINC01739143

 MMsINC code: MMs02614590
Type: Neutral
Formula: C22H24FN5O
SMILES:   Fc1ccccc1-c1nc(nc(NCCCN2CCOCC2)c1)-c1ccncc1
InChI:   InChI=1/C22H24FN5O/c23-19-5-2-1-4-18(19)20-16-21(25-8-3-11-28-12-14-29-15-13-28)27-22(26-20)17-6-9-24-10-7-17/h1-2,4-7,9-10,16H,3,8,11-15H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.466 g/mol  logS: -4.90428  SlogP: 3.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174044  Sterimol/B1: 2.7693  Sterimol/B2: 3.12406  Sterimol/B3: 3.14674
  Sterimol/B4: 11.9674  Sterimol/L: 18.8202 
 
 Surface and Volume Properties
  Accessible surface: 687.497  Positive charged surface: 499.385  Negative charged surface: 177.041  Volume: 380.625
  Hydrophobic surface: 600.237  Hydrophilic surface: 87.26
 
 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


MMs02614591
PEAKDALE-ZINC01739143