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PUBCHEM-ZINC03606350

 MMsINC code: MMs03020343
Type: Neutral
Formula: C18H22N4O3
SMILES:   O(CCOCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -4.32838  SlogP: 1.72914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677519  Sterimol/B1: 2.52086  Sterimol/B2: 3.70806  Sterimol/B3: 5.4608
  Sterimol/B4: 6.31291  Sterimol/L: 19.2665 
 
 Surface and Volume Properties
  Accessible surface: 656.135  Positive charged surface: 433.403  Negative charged surface: 222.732  Volume: 331.25
  Hydrophobic surface: 412.739  Hydrophilic surface: 243.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03020344
PUBCHEM-ZINC03606350