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PUBCHEM-ZINC05818027

 MMsINC code: MMs03397245
Type: Ionized
Formula: C16H20Cl2N3O+
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(n1C)CC[NH+](C2)CC(O)C
InChI:   InChI=1/C16H19Cl2N3O/c1-10(22)8-21-6-5-15-14(9-21)19-16(20(15)2)12-4-3-11(17)7-13(12)18/h3-4,7,10,22H,5-6,8-9H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.262 g/mol  logS: -4.49879  SlogP: 2.34127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661005  Sterimol/B1: 2.97905  Sterimol/B2: 3.39966  Sterimol/B3: 4.26997
  Sterimol/B4: 5.46574  Sterimol/L: 18.1869 
 
 Surface and Volume Properties
  Accessible surface: 580.773  Positive charged surface: 364.712  Negative charged surface: 216.062  Volume: 314.875
  Hydrophobic surface: 486.395  Hydrophilic surface: 94.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03397244
PUBCHEM-ZINC05818027