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PUBCHEM-ZINC06044986

 MMsINC code: MMs03511461
Type: Ionized
Formula: C17H21Cl2N3+2
SMILES:   Clc1c(cccc1Cl)C([NH+]1CC[NH2+]CC1)c1ncccc1C
InChI:   InChI=1/C17H19Cl2N3/c1-12-4-3-7-21-16(12)17(22-10-8-20-9-11-22)13-5-2-6-14(18)15(13)19/h2-7,17,20H,8-11H2,1H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.282 g/mol  logS: -3.41506  SlogP: 1.34362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263281  Sterimol/B1: 2.36154  Sterimol/B2: 5.52417  Sterimol/B3: 6.46745
  Sterimol/B4: 6.85752  Sterimol/L: 12.8926 
 
 Surface and Volume Properties
  Accessible surface: 545.478  Positive charged surface: 350.917  Negative charged surface: 194.562  Volume: 322.75
  Hydrophobic surface: 474.497  Hydrophilic surface: 70.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03511460
PUBCHEM-ZINC06044986