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PUBCHEM-ZINC05999162

 MMsINC code: MMs03483237
Type: Ionized
Formula: C20H28N4O4+2
SMILES:   O(CCCCOc1ccc(cc1OC)C(=[NH2+])N)c1ccc(cc1OC)C(=[NH2+])N
InChI:   InChI=1/C20H26N4O4/c1-25-17-11-13(19(21)22)5-7-15(17)27-9-3-4-10-28-16-8-6-14(20(23)24)12-18(16)26-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H3,21,22)(H3,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -4.64126  SlogP: -1.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122969  Sterimol/B1: 2.44915  Sterimol/B2: 2.6477  Sterimol/B3: 3.19738
  Sterimol/B4: 9.34806  Sterimol/L: 22.9861 
 
 Surface and Volume Properties
  Accessible surface: 745.984  Positive charged surface: 610.028  Negative charged surface: 135.956  Volume: 384.875
  Hydrophobic surface: 475.562  Hydrophilic surface: 270.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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:


MMs03483236
PUBCHEM-ZINC05999162