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CHEMDIV-ZINC02740453

 MMsINC code: MMs00887299
Type: Neutral
Formula: C18H18ClN3O2
SMILES:   Clc1cc(C)c(OCCCC(=O)Nc2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C18H18ClN3O2/c1-12-11-13(19)8-9-16(12)24-10-4-7-17(23)22-18-20-14-5-2-3-6-15(14)21-18/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.814 g/mol  logS: -5.43158  SlogP: 4.32242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533929  Sterimol/B1: 2.06454  Sterimol/B2: 2.37809  Sterimol/B3: 2.51206
  Sterimol/B4: 6.65884  Sterimol/L: 21.8051 
 
 Surface and Volume Properties
  Accessible surface: 620.059  Positive charged surface: 354.841  Negative charged surface: 265.218  Volume: 319.875
  Hydrophobic surface: 522.106  Hydrophilic surface: 97.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.