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IBS-ZINC02447682

 MMsINC code: MMs01867443
Type: Neutral
Formula: C19H24ClN3O3
SMILES:   Clc1c2c([nH]c(C(OC)=O)c2NC(=O)CN(C)C2CCCCC2)ccc1
InChI:   InChI=1/C19H24ClN3O3/c1-23(12-7-4-3-5-8-12)11-15(24)22-17-16-13(20)9-6-10-14(16)21-18(17)19(25)26-2/h6,9-10,12,21H,3-5,7-8,11H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.872 g/mol  logS: -4.51484  SlogP: 3.8109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043152  Sterimol/B1: 2.0418  Sterimol/B2: 4.7781  Sterimol/B3: 6.15615
  Sterimol/B4: 6.32618  Sterimol/L: 16.4214 
 
 Surface and Volume Properties
  Accessible surface: 625.371  Positive charged surface: 444.438  Negative charged surface: 176.277  Volume: 351.125
  Hydrophobic surface: 539.409  Hydrophilic surface: 85.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01867444
IBS-ZINC02447682