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MAYBRIDGE-ZINC04301014

 MMsINC code: MMs02164208
Type: Neutral
Formula: C19H23N3O2
SMILES:   O(C)c1ccc(N=Nc2cc(CN3CCCCC3)c(O)cc2)cc1
InChI:   InChI=1/C19H23N3O2/c1-24-18-8-5-16(6-9-18)20-21-17-7-10-19(23)15(13-17)14-22-11-3-2-4-12-22/h5-10,13,23H,2-4,11-12,14H2,1H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -3.59171  SlogP: 5.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444669  Sterimol/B1: 2.35647  Sterimol/B2: 3.2818  Sterimol/B3: 4.01497
  Sterimol/B4: 7.86066  Sterimol/L: 18.7101 
 
 Surface and Volume Properties
  Accessible surface: 614.797  Positive charged surface: 436.791  Negative charged surface: 178.006  Volume: 328.75
  Hydrophobic surface: 560.168  Hydrophilic surface: 54.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02164209
MAYBRIDGE-ZINC04301014