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CHEMBLOCK-ZINC00049474

 MMsINC code: MMs00488431
Type: Ionized
Formula: C16H19Cl2N2O2+
SMILES:   Clc1cc(N2C(=O)C([NH+]3CCC(CC3)C)CC2=O)cc(Cl)c1
InChI:   InChI=1/C16H18Cl2N2O2/c1-10-2-4-19(5-3-10)14-9-15(21)20(16(14)22)13-7-11(17)6-12(18)8-13/h6-8,10,14H,2-5,9H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.246 g/mol  logS: -4.5105  SlogP: 1.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786541  Sterimol/B1: 2.8603  Sterimol/B2: 4.2467  Sterimol/B3: 4.78299
  Sterimol/B4: 6.03036  Sterimol/L: 16.2405 
 
 Surface and Volume Properties
  Accessible surface: 554.982  Positive charged surface: 296.1  Negative charged surface: 258.881  Volume: 307.5
  Hydrophobic surface: 459.421  Hydrophilic surface: 95.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00488430
CHEMBLOCK-ZINC00049474