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PUBCHEM-ZINC06391798

 MMsINC code: MMs03703231
Type: Ionized
Formula: C17H20Cl2N3+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1ccncc1C
InChI:   InChI=1/C17H19Cl2N3/c1-12-11-21-5-4-14(12)17(22-8-6-20-7-9-22)15-3-2-13(18)10-16(15)19/h2-5,10-11,17,20H,6-9H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.274 g/mol  logS: -3.28653  SlogP: 2.36982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381642  Sterimol/B1: 2.65886  Sterimol/B2: 3.6141  Sterimol/B3: 6.37847
  Sterimol/B4: 7.73419  Sterimol/L: 12.9973 
 
 Surface and Volume Properties
  Accessible surface: 542.179  Positive charged surface: 336.816  Negative charged surface: 205.364  Volume: 320
  Hydrophobic surface: 485.359  Hydrophilic surface: 56.82
 
 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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Parent related molecule:


MMs03703230
PUBCHEM-ZINC06391798