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PUBCHEM-ZINC06045760

 MMsINC code: MMs03512289
Type: Ionized
Formula: C20H21Cl2N3+2
SMILES:   Clc1c(cccc1Cl)C([NH+]1CC[NH2+]CC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H19Cl2N3/c21-17-6-3-5-16(19(17)22)20(25-12-10-23-11-13-25)15-8-9-24-18-7-2-1-4-14(15)18/h1-9,20,23H,10-13H2/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.315 g/mol  logS: -4.94835  SlogP: 2.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395603  Sterimol/B1: 2.53554  Sterimol/B2: 3.47685  Sterimol/B3: 7.42913
  Sterimol/B4: 8.53601  Sterimol/L: 12.2285 
 
 Surface and Volume Properties
  Accessible surface: 583.124  Positive charged surface: 366.349  Negative charged surface: 214.838  Volume: 351.125
  Hydrophobic surface: 495.686  Hydrophilic surface: 87.438
 
 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:


MMs03512288
PUBCHEM-ZINC06045760