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PUBCHEM-ZINC05573364

 MMsINC code: MMs03310847
Type: Ionized
Formula: C24H27ClN3+
SMILES:   ClCC[NH+](CCCNc1c2c(nc3c1cccc3)c1c(cc2)cccc1)CC
InChI:   InChI=1/C24H26ClN3/c1-2-28(17-14-25)16-7-15-26-23-20-10-5-6-11-22(20)27-24-19-9-4-3-8-18(19)12-13-21(23)24/h3-6,8-13H,2,7,14-17H2,1H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.954 g/mol  logS: -6.6622  SlogP: 4.4868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417825  Sterimol/B1: 2.32965  Sterimol/B2: 3.81344  Sterimol/B3: 5.62539
  Sterimol/B4: 9.35001  Sterimol/L: 18.8636 
 
 Surface and Volume Properties
  Accessible surface: 702.953  Positive charged surface: 418.683  Negative charged surface: 264.616  Volume: 400.375
  Hydrophobic surface: 557.253  Hydrophilic surface: 145.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03310846
PUBCHEM-ZINC05573364