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PEAKDALE-ZINC01736616

 MMsINC code: MMs02614174
Type: Tautomer
Formula: C22H21FN6
SMILES:   Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCn2ccnc2)c1)C
InChI:   InChI=1/C22H21FN6/c1-16-27-21(12-22(28-16)26-7-2-9-29-10-8-24-15-29)19-11-18(13-25-14-19)17-3-5-20(23)6-4-17/h3-6,8,10-15H,2,7,9H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.45 g/mol  logS: -4.74049  SlogP: 4.61822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142805  Sterimol/B1: 2.14663  Sterimol/B2: 3.51108  Sterimol/B3: 3.70744
  Sterimol/B4: 9.29138  Sterimol/L: 22.45 
 
 Surface and Volume Properties
  Accessible surface: 697.375  Positive charged surface: 455.347  Negative charged surface: 225.815  Volume: 375.875
  Hydrophobic surface: 576.217  Hydrophilic surface: 121.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02614173
PEAKDALE-ZINC01736616