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PUBCHEM-ZINC05194402

 MMsINC code: MMs03222739
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(CCN(CC)CC)c1ccccc1\C=C\C(=O)c1cccnc1
InChI:   InChI=1/C20H24N2O2/c1-3-22(4-2)14-15-24-20-10-6-5-8-17(20)11-12-19(23)18-9-7-13-21-16-18/h5-13,16H,3-4,14-15H2,1-2H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.30806  SlogP: 3.6983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0740276  Sterimol/B1: 2.24295  Sterimol/B2: 4.25851  Sterimol/B3: 5.8674
  Sterimol/B4: 8.11743  Sterimol/L: 16.8151 
 
 Surface and Volume Properties
  Accessible surface: 626.228  Positive charged surface: 414.533  Negative charged surface: 211.695  Volume: 340.25
  Hydrophobic surface: 534.136  Hydrophilic surface: 92.092
 
 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


MMs03222740
PUBCHEM-ZINC05194402