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PUBCHEM-ZINC06117626

 MMsINC code: MMs03546641
Type: Neutral
Formula: C18H20N4O2
SMILES:   OCCNCCNC(=O)c1c2nc3c(cccc3)c(N)c2ccc1
InChI:   InChI=1/C18H20N4O2/c19-16-12-4-1-2-7-15(12)22-17-13(16)5-3-6-14(17)18(24)21-9-8-20-10-11-23/h1-7,20,23H,8-11H2,(H2,19,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -3.25151  SlogP: 1.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00876188  Sterimol/B1: 2.43148  Sterimol/B2: 2.89574  Sterimol/B3: 3.40426
  Sterimol/B4: 8.15069  Sterimol/L: 18.7535 
 
 Surface and Volume Properties
  Accessible surface: 595.429  Positive charged surface: 403.888  Negative charged surface: 180.47  Volume: 313.75
  Hydrophobic surface: 428.583  Hydrophilic surface: 166.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs03546642
PUBCHEM-ZINC06117626