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PUBCHEM-ZINC06015159

 MMsINC code: MMs03489581
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1cc(cc(OC)c1OC(C)C)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H18ClN3O2/c1-12(2)26-19-15(21)9-13(10-18(19)25-3)8-14(11-22)20-23-16-6-4-5-7-17(16)24-20/h4-10,12H,1-3H3,(H,23,24)/b14-8-

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Potential Energy
Epot(MMFF94)=118.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -5.76011  SlogP: 5.07628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09115  Sterimol/B1: 2.86465  Sterimol/B2: 3.96908  Sterimol/B3: 4.21712
  Sterimol/B4: 9.04514  Sterimol/L: 13.7331 
 
 Surface and Volume Properties
  Accessible surface: 590.394  Positive charged surface: 353.934  Negative charged surface: 236.459  Volume: 344.375
  Hydrophobic surface: 452.027  Hydrophilic surface: 138.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.