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CHEMDIV-ZINC06805313

 MMsINC code: MMs01032531
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1cc(ccc1NC(=O)Cn1ncc2c1-c1c(OC2)cccc1)C
InChI:   InChI=1/C19H16ClN3O2/c1-12-6-7-16(15(20)8-12)22-18(24)10-23-19-13(9-21-23)11-25-17-5-3-2-4-14(17)19/h2-9H,10-11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -5.48753  SlogP: 4.57582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119388  Sterimol/B1: 2.61641  Sterimol/B2: 4.76425  Sterimol/B3: 5.92104
  Sterimol/B4: 6.01231  Sterimol/L: 15.5244 
 
 Surface and Volume Properties
  Accessible surface: 581.223  Positive charged surface: 340.455  Negative charged surface: 240.769  Volume: 322
  Hydrophobic surface: 505.972  Hydrophilic surface: 75.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.