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PUBCHEM-ZINC05818794

 MMsINC code: MMs03397965
Type: Neutral
Formula: C15H17Cl2N3O
SMILES:   Clc1cc(ccc1Cl)C(O)CN1CCc2n(cnc2C1)C
InChI:   InChI=1/C15H17Cl2N3O/c1-19-9-18-13-7-20(5-4-14(13)19)8-15(21)10-2-3-11(16)12(17)6-10/h2-3,6,9,15,21H,4-5,7-8H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.227 g/mol  logS: -3.27821  SlogP: 3.53967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476704  Sterimol/B1: 3.58081  Sterimol/B2: 3.62306  Sterimol/B3: 3.98231
  Sterimol/B4: 4.37335  Sterimol/L: 17.5286 
 
 Surface and Volume Properties
  Accessible surface: 544.985  Positive charged surface: 336.085  Negative charged surface: 208.9  Volume: 291.25
  Hydrophobic surface: 478.407  Hydrophilic surface: 66.578
 
 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


MMs03397966
PUBCHEM-ZINC05818794