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IBS-ZINC00702820

 MMsINC code: MMs01756935
Type: Neutral
Formula: C24H26ClN6+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C
InChI:   InChI=1/C24H25ClN6/c1-18-2-4-20(5-3-18)16-31-24-22(14-28-31)23(26-17-27-24)30-12-10-29(11-13-30)15-19-6-8-21(25)9-7-19/h2-9,14,17H,10-13,15-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.967 g/mol  logS: -6.23399  SlogP: 3.27432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905309  Sterimol/B1: 2.43763  Sterimol/B2: 2.44244  Sterimol/B3: 6.69824
  Sterimol/B4: 7.87366  Sterimol/L: 21.1417 
 
 Surface and Volume Properties
  Accessible surface: 732.698  Positive charged surface: 490.462  Negative charged surface: 236.439  Volume: 425.5
  Hydrophobic surface: 628.102  Hydrophilic surface: 104.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01756936
IBS-ZINC00702820