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CHEMDIV-ZINC03662078

 MMsINC code: MMs00915881
Type: Neutral
Formula: C19H24ClN3O3
SMILES:   Clc1cc2OC(=O)N(c2cc1)CC(=O)N1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C19H24ClN3O3/c20-14-6-7-16-17(12-14)26-19(25)23(16)13-18(24)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.872 g/mol  logS: -4.37511  SlogP: 3.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579135  Sterimol/B1: 2.52193  Sterimol/B2: 2.90041  Sterimol/B3: 4.36904
  Sterimol/B4: 6.29793  Sterimol/L: 19.8061 
 
 Surface and Volume Properties
  Accessible surface: 616.882  Positive charged surface: 400.581  Negative charged surface: 216.301  Volume: 346
  Hydrophobic surface: 523.524  Hydrophilic surface: 93.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00915882
CHEMDIV-ZINC03662078