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CHEMBRIDGE-ZINC04889107

 MMsINC code: MMs00808752
Type: Neutral
Formula: C17H22ClN4+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(\N=C\c2n(ccc2)C)CC1
InChI:   InChI=1/C17H21ClN4/c1-20-8-2-3-17(20)13-19-22-11-9-21(10-12-22)14-15-4-6-16(18)7-5-15/h2-8,13H,9-12,14H2,1H3/p+1/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.844 g/mol  logS: -2.27331  SlogP: 2.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081752  Sterimol/B1: 2.56354  Sterimol/B2: 3.10542  Sterimol/B3: 5.42782
  Sterimol/B4: 5.68119  Sterimol/L: 18.6078 
 
 Surface and Volume Properties
  Accessible surface: 605.862  Positive charged surface: 405.303  Negative charged surface: 200.558  Volume: 321
  Hydrophobic surface: 543.966  Hydrophilic surface: 61.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00808753
CHEMBRIDGE-ZINC04889107