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MAYBRIDGE-ZINC04390536

 MMsINC code: MMs02174159
Type: Neutral
Formula: C20H23ClN2O2
SMILES:   Clc1ccc(cc1)/C(=N/OC(=O)C(C)c1ccc(cc1)CC(C)C)/N
InChI:   InChI=1/C20H23ClN2O2/c1-13(2)12-15-4-6-16(7-5-15)14(3)20(24)25-23-19(22)17-8-10-18(21)11-9-17/h4-11,13-14H,12H2,1-3H3,(H2,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.869 g/mol  logS: -6.94534  SlogP: 4.50567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334575  Sterimol/B1: 3.05561  Sterimol/B2: 3.76397  Sterimol/B3: 3.89037
  Sterimol/B4: 7.78186  Sterimol/L: 19.0703 
 
 Surface and Volume Properties
  Accessible surface: 651.427  Positive charged surface: 369.776  Negative charged surface: 281.651  Volume: 349.875
  Hydrophobic surface: 500.124  Hydrophilic surface: 151.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.