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PUBCHEM-ZINC05972997

 MMsINC code: MMs03468493
Type: Neutral
Formula: C22H28N4
SMILES:   N(=C(/N\N=C(\C)/c1cc2Cc3c(-c2cc1)cccc3)\N)/CCCCCC
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -7.09029  SlogP: 4.46637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150733  Sterimol/B1: 2.56158  Sterimol/B2: 2.97795  Sterimol/B3: 5.51544
  Sterimol/B4: 10.7146  Sterimol/L: 14.0012 
 
 Surface and Volume Properties
  Accessible surface: 689.963  Positive charged surface: 476  Negative charged surface: 205.161  Volume: 372.75
  Hydrophobic surface: 568.013  Hydrophilic surface: 121.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.