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CHEMDIV-ZINC06800238

 MMsINC code: MMs01028747
Type: Ionized
Formula: C23H24ClN4O2+
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)NCC[NH+]1CCOCC1
InChI:   InChI=1/C23H23ClN4O2/c24-17-5-3-4-16(14-17)21-19-15-30-20-7-2-1-6-18(20)22(19)27-23(26-21)25-8-9-28-10-12-29-13-11-28/h1-7,14H,8-13,15H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.924 g/mol  logS: -6.54835  SlogP: 2.9498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403628  Sterimol/B1: 2.54808  Sterimol/B2: 3.16386  Sterimol/B3: 4.53563
  Sterimol/B4: 11.9501  Sterimol/L: 17.9917 
 
 Surface and Volume Properties
  Accessible surface: 707.75  Positive charged surface: 469.454  Negative charged surface: 232.318  Volume: 400.625
  Hydrophobic surface: 597.826  Hydrophilic surface: 109.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01028746
CHEMDIV-ZINC06800238