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PUBCHEM-ZINC06483758

 MMsINC code: MMs03760052
Type: Neutral
Formula: C20H24N4O4
SMILES:   O(C\C=C\COc1ccc(cc1OC)C(N)=N)c1ccc(cc1OC)C(N)=N
InChI:   InChI=1/C20H24N4O4/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/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22)(H3,23,24)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -4.79232  SlogP: 2.28594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641908  Sterimol/B1: 2.20463  Sterimol/B2: 2.26007  Sterimol/B3: 6.13738
  Sterimol/B4: 7.49147  Sterimol/L: 21.724 
 
 Surface and Volume Properties
  Accessible surface: 707.719  Positive charged surface: 496  Negative charged surface: 211.719  Volume: 368.875
  Hydrophobic surface: 412.508  Hydrophilic surface: 295.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03760053
PUBCHEM-ZINC06483758