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PUBCHEM-ZINC02042694

 MMsINC code: MMs02863729
Type: Ionized
Formula: C16H23ClN3+
SMILES:   Clc1cc2nccc(NC(CCC[NH2+]CC)C)c2cc1
InChI:   InChI=1/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.834 g/mol  logS: -3.30468  SlogP: 3.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100844  Sterimol/B1: 3.45853  Sterimol/B2: 4.36394  Sterimol/B3: 4.46054
  Sterimol/B4: 7.75689  Sterimol/L: 15.8044 
 
 Surface and Volume Properties
  Accessible surface: 577.484  Positive charged surface: 386.695  Negative charged surface: 185.61  Volume: 300.75
  Hydrophobic surface: 476.757  Hydrophilic surface: 100.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02863728
PUBCHEM-ZINC02042694