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PUBCHEM-ZINC06079698

 MMsINC code: MMs03532272
Type: Ionized
Formula: C18H23Cl2N3+2
SMILES:   Clc1c(cccc1Cl)C([NH+]1CCC[NH2+]CC1)c1ccncc1C
InChI:   InChI=1/C18H21Cl2N3/c1-13-12-22-8-6-14(13)18(23-10-3-7-21-9-11-23)15-4-2-5-16(19)17(15)20/h2,4-6,8,12,18,21H,3,7,9-11H2,1H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.309 g/mol  logS: -3.46391  SlogP: 1.73372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291068  Sterimol/B1: 1.969  Sterimol/B2: 3.21639  Sterimol/B3: 6.80513
  Sterimol/B4: 9.09219  Sterimol/L: 11.9941 
 
 Surface and Volume Properties
  Accessible surface: 548.802  Positive charged surface: 365.211  Negative charged surface: 183.591  Volume: 339
  Hydrophobic surface: 477.47  Hydrophilic surface: 71.332
 
 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:


MMs03532271
PUBCHEM-ZINC06079698