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NCID-ZINC05641877

 MMsINC code: MMs02482578
Type: Tautomer
Formula: C22H28N4
SMILES:   N(/NC(NCCCCCC)=N)=C(/C)\c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C22H28N4/c1-3-4-5-8-13-24-22(23)26-25-16(2)17-11-12-21-19(14-17)15-18-9-6-7-10-20(18)21/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H3,23,24,26)/b25-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -7.09029  SlogP: 4.67604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583242  Sterimol/B1: 2.37801  Sterimol/B2: 2.5128  Sterimol/B3: 4.96326
  Sterimol/B4: 5.20979  Sterimol/L: 24.5095 
 
 Surface and Volume Properties
  Accessible surface: 696.104  Positive charged surface: 470.179  Negative charged surface: 214.52  Volume: 375
  Hydrophobic surface: 582.153  Hydrophilic surface: 113.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02482577
NCID-ZINC05641877