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ENAMINE-ZINC05704795

 MMsINC code: MMs01636887
Type: Neutral
Formula: C18H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1CC(=O)NCC(N1CCCC1)c1occc1
InChI:   InChI=1/C18H20Cl2N2O2/c19-14-6-5-13(15(20)11-14)10-18(23)21-12-16(17-4-3-9-24-17)22-7-1-2-8-22/h3-6,9,11,16H,1-2,7-8,10,12H2,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.276 g/mol  logS: -5.0308  SlogP: 4.17767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672464  Sterimol/B1: 2.46525  Sterimol/B2: 3.12651  Sterimol/B3: 4.00514
  Sterimol/B4: 8.67239  Sterimol/L: 17.6862 
 
 Surface and Volume Properties
  Accessible surface: 618.848  Positive charged surface: 335.748  Negative charged surface: 283.1  Volume: 335.5
  Hydrophobic surface: 582.073  Hydrophilic surface: 36.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01636888
ENAMINE-ZINC05704795