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PUBCHEM-ZINC06257671

 MMsINC code: MMs03643307
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1cccnc1
InChI:   InChI=1/C16H18ClN3/c17-15-5-3-13(4-6-15)16(14-2-1-7-19-12-14)20-10-8-18-9-11-20/h1-7,12,16,18H,8-11H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.802 g/mol  logS: -2.39177  SlogP: 1.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223604  Sterimol/B1: 2.72649  Sterimol/B2: 3.13787  Sterimol/B3: 4.35077
  Sterimol/B4: 9.58901  Sterimol/L: 12.9833 
 
 Surface and Volume Properties
  Accessible surface: 516.612  Positive charged surface: 346.047  Negative charged surface: 170.565  Volume: 288.5
  Hydrophobic surface: 453.532  Hydrophilic surface: 63.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03643306
PUBCHEM-ZINC06257671