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IBS-ZINC02373116

 MMsINC code: MMs01846420
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1ccc(cc1)-c1cnc(nc1-c1ccc(OCC(C)=C)cc1O)N
InChI:   InChI=1/C20H18ClN3O2/c1-12(2)11-26-15-7-8-16(18(25)9-15)19-17(10-23-20(22)24-19)13-3-5-14(21)6-4-13/h3-10,25H,1,11H2,2H3,(H2,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -6.36782  SlogP: 4.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744922  Sterimol/B1: 2.42098  Sterimol/B2: 4.8429  Sterimol/B3: 5.58849
  Sterimol/B4: 7.07139  Sterimol/L: 16.2266 
 
 Surface and Volume Properties
  Accessible surface: 624.837  Positive charged surface: 365.703  Negative charged surface: 254.063  Volume: 343.75
  Hydrophobic surface: 433.6  Hydrophilic surface: 191.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.