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CHEMDIV-ZINC03025403

 MMsINC code: MMs00904273
Type: Neutral
Formula: C19H20ClN3O2
SMILES:   Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOCC)ccc1
InChI:   InChI=1/C19H20ClN3O2/c1-2-25-10-4-9-21-19(24)14-7-8-18-17(11-14)22-13-23(18)16-6-3-5-15(20)12-16/h3,5-8,11-13H,2,4,9-10H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.841 g/mol  logS: -5.07449  SlogP: 3.8353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174723  Sterimol/B1: 2.98732  Sterimol/B2: 3.8556  Sterimol/B3: 4.05287
  Sterimol/B4: 7.07776  Sterimol/L: 20.6216 
 
 Surface and Volume Properties
  Accessible surface: 652.944  Positive charged surface: 395.627  Negative charged surface: 257.317  Volume: 341.375
  Hydrophobic surface: 550.077  Hydrophilic surface: 102.867
 
 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.