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NCID-ZINC05807688

 MMsINC code: MMs02497998
Type: Ionized
Formula: C24H33ClN3O+
SMILES:   ClCC[NH+](CCCCCCNc1c2cc(OC)ccc2nc2c1cccc2)CC
InChI:   InChI=1/C24H32ClN3O/c1-3-28(17-14-25)16-9-5-4-8-15-26-24-20-10-6-7-11-22(20)27-23-13-12-19(29-2)18-21(23)24/h6-7,10-13,18H,3-5,8-9,14-17H2,1-2H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.001 g/mol  logS: -5.44001  SlogP: 4.5125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0344635  Sterimol/B1: 2.22589  Sterimol/B2: 5.27522  Sterimol/B3: 6.05865
  Sterimol/B4: 8.60861  Sterimol/L: 20.0962 
 
 Surface and Volume Properties
  Accessible surface: 776.276  Positive charged surface: 533.855  Negative charged surface: 231.894  Volume: 430.375
  Hydrophobic surface: 616.224  Hydrophilic surface: 160.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs02497997
NCID-ZINC05807688