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PUBCHEM-ZINC06175272

 MMsINC code: MMs03581350
Type: Neutral
Formula: C18H19Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1NC(=O)C(N1CCN(CC1)C(=O)c1occc1)C
InChI:   InChI=1/C18H19Cl2N3O3/c1-12(17(24)21-15-5-4-13(19)11-14(15)20)22-6-8-23(9-7-22)18(25)16-3-2-10-26-16/h2-5,10-12H,6-9H2,1H3,(H,21,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.274 g/mol  logS: -5.01554  SlogP: 3.3714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372834  Sterimol/B1: 2.06442  Sterimol/B2: 3.14823  Sterimol/B3: 4.99562
  Sterimol/B4: 5.96185  Sterimol/L: 20.1332 
 
 Surface and Volume Properties
  Accessible surface: 628.841  Positive charged surface: 318.583  Negative charged surface: 310.258  Volume: 345.625
  Hydrophobic surface: 548.483  Hydrophilic surface: 80.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03581351
PUBCHEM-ZINC06175272