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NCID-ZINC04896186

 MMsINC code: MMs02413296
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)c1ccc(N=Nc2ccc(cc2)CCC)cc1
InChI:   InChI=1/C16H16N2O2/c1-2-3-12-4-8-14(9-5-12)17-18-15-10-6-13(7-11-15)16(19)20/h4-11H,2-3H2,1H3,(H,19,20)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.75144  SlogP: 4.75267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014794  Sterimol/B1: 2.48178  Sterimol/B2: 3.32792  Sterimol/B3: 3.78906
  Sterimol/B4: 4.2276  Sterimol/L: 18.8556 
 
 Surface and Volume Properties
  Accessible surface: 540.477  Positive charged surface: 317.436  Negative charged surface: 223.041  Volume: 268.5
  Hydrophobic surface: 420.393  Hydrophilic surface: 120.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02413297
NCID-ZINC04896186