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NCID-ZINC05159611

 MMsINC code: MMs02445030
Type: Neutral
Formula: C18H20N2O2
SMILES:   O(CC)c1ccc(cc1)\C=N/N=C/c1ccc(OCC)cc1
InChI:   InChI=1/C18H20N2O2/c1-3-21-17-9-5-15(6-10-17)13-19-20-14-16-7-11-18(12-8-16)22-4-2/h5-14H,3-4H2,1-2H3/b19-13-,20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -4.24808  SlogP: 3.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112404  Sterimol/B1: 2.2793  Sterimol/B2: 2.3919  Sterimol/B3: 2.71145
  Sterimol/B4: 9.35588  Sterimol/L: 16.0077 
 
 Surface and Volume Properties
  Accessible surface: 585.957  Positive charged surface: 394.187  Negative charged surface: 191.769  Volume: 303.375
  Hydrophobic surface: 463.781  Hydrophilic surface: 122.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.