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CHEMSTAR-ZINC00242694

 MMsINC code: MMs01073980
Type: Tautomer
Formula: C18H20N2O2
SMILES:   O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccccc1
InChI:   InChI=1/C18H20N2O2/c1-2-18-19-16-10-6-7-11-17(16)20(18)12-14(21)13-22-15-8-4-3-5-9-15/h3-11,14,21H,2,12-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.53483  SlogP: 3.30497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722085  Sterimol/B1: 2.44102  Sterimol/B2: 3.35031  Sterimol/B3: 4.2798
  Sterimol/B4: 8.56097  Sterimol/L: 16.8181 
 
 Surface and Volume Properties
  Accessible surface: 556.16  Positive charged surface: 337.617  Negative charged surface: 218.543  Volume: 300.75
  Hydrophobic surface: 473.476  Hydrophilic surface: 82.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01073979
CHEMSTAR-ZINC00242694