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CHEMDIV-ZINC05051550

 MMsINC code: MMs00983569
Type: Tautomer
Formula: C20H27FN6
SMILES:   Fc1ccc(cc1)-c1n2N=C(NCCCN(CCC)CCC)C=Cc2nn1
InChI:   InChI=1/C20H27FN6/c1-3-13-26(14-4-2)15-5-12-22-18-10-11-19-23-24-20(27(19)25-18)16-6-8-17(21)9-7-16/h6-11H,3-5,12-15H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.476 g/mol  logS: -4.85495  SlogP: 3.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077768  Sterimol/B1: 2.36817  Sterimol/B2: 4.25337  Sterimol/B3: 6.41433
  Sterimol/B4: 8.20883  Sterimol/L: 17.1729 
 
 Surface and Volume Properties
  Accessible surface: 691.604  Positive charged surface: 445.037  Negative charged surface: 246.568  Volume: 372.625
  Hydrophobic surface: 567.835  Hydrophilic surface: 123.769
 
 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:


MMs00983568
CHEMDIV-ZINC05051550