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PUBCHEM-ZINC06258123

 MMsINC code: MMs03643821
Type: Ionized
Formula: C20H21Cl2N3+2
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CC[NH2+]CC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H19Cl2N3/c21-14-5-6-17(18(22)13-14)20(25-11-9-23-10-12-25)16-7-8-24-19-4-2-1-3-15(16)19/h1-8,13,20,23H,9-12H2/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.251 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: 0.397211  Sterimol/B1: 2.53445  Sterimol/B2: 3.69367  Sterimol/B3: 7.42843
  Sterimol/B4: 9.32368  Sterimol/L: 12.3381 
 
 Surface and Volume Properties
  Accessible surface: 589.322  Positive charged surface: 361.525  Negative charged surface: 225.861  Volume: 353.125
  Hydrophobic surface: 502.015  Hydrophilic surface: 87.307
 
 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:


MMs03643820
PUBCHEM-ZINC06258123