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NCID-ZINC01714730

 MMsINC code: MMs02340823
Type: Neutral
Formula: C21H28ClN6+
SMILES:   Clc1ccc(cc1)-c1nc2ncnc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C21H27ClN6/c1-4-28(5-2)12-6-7-15(3)26-20-19-21(25-14-24-20)27-18(13-23-19)16-8-10-17(22)11-9-16/h8-11,13-15H,4-7,12H2,1-3H3,(H,24,25,26,27)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.95 g/mol  logS: -5.31986  SlogP: 3.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067809  Sterimol/B1: 2.59222  Sterimol/B2: 5.46052  Sterimol/B3: 5.83176
  Sterimol/B4: 5.90966  Sterimol/L: 20.3195 
 
 Surface and Volume Properties
  Accessible surface: 727.171  Positive charged surface: 487.297  Negative charged surface: 234.183  Volume: 401
  Hydrophobic surface: 538.231  Hydrophilic surface: 188.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02340824
NCID-ZINC01714730