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FDA-ZINC01530775

 MMsINC code: MMs01725559
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(CCCCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -4.79105  SlogP: 2.88284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433605  Sterimol/B1: 2.37493  Sterimol/B2: 2.37536  Sterimol/B3: 3.20166
  Sterimol/B4: 5.40525  Sterimol/L: 23.2489 
 
 Surface and Volume Properties
  Accessible surface: 656.369  Positive charged surface: 424.22  Negative charged surface: 232.148  Volume: 340.625
  Hydrophobic surface: 419.02  Hydrophilic surface: 237.349
 
 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


MMs01725560
FDA-ZINC01530775