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CHEMDIV-ZINC06785801

 MMsINC code: MMs01023473
Type: Ionized
Formula: C20H26ClN4O2+
SMILES:   Clc1cc(NC(=O)NCC[NH+]2CCN(CC2)c2ccccc2)c(OC)cc1
InChI:   InChI=1/C20H25ClN4O2/c1-27-19-8-7-16(21)15-18(19)23-20(26)22-9-10-24-11-13-25(14-12-24)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,22,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -3.95695  SlogP: 1.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244438  Sterimol/B1: 2.44717  Sterimol/B2: 2.54182  Sterimol/B3: 4.55913
  Sterimol/B4: 8.53144  Sterimol/L: 21.1322 
 
 Surface and Volume Properties
  Accessible surface: 697.777  Positive charged surface: 479.958  Negative charged surface: 217.819  Volume: 379.75
  Hydrophobic surface: 600.14  Hydrophilic surface: 97.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01023472
CHEMDIV-ZINC06785801