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PUBCHEM-ZINC06188314

 MMsINC code: MMs03589609
Type: Ionized
Formula: C17H16Cl2N3+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH2+]Cc1ccccc1
InChI:   InChI=1/C17H15Cl2N3/c18-14-6-7-15(16(19)8-14)17-13(11-21-22-17)10-20-9-12-4-2-1-3-5-12/h1-8,11,20H,9-10H2,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.242 g/mol  logS: -5.16869  SlogP: 4.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167936  Sterimol/B1: 3.05206  Sterimol/B2: 5.01187  Sterimol/B3: 6.23036
  Sterimol/B4: 6.41589  Sterimol/L: 12.7427 
 
 Surface and Volume Properties
  Accessible surface: 563.063  Positive charged surface: 299.102  Negative charged surface: 263.961  Volume: 307.875
  Hydrophobic surface: 483.155  Hydrophilic surface: 79.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03589608
PUBCHEM-ZINC06188314