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NCID-ZINC04366365

 MMsINC code: MMs02384243
Type: Ionized
Formula: C24H26N3O2+
SMILES:   Oc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1C[NH+](CCO)CC
InChI:   InChI=1/C24H25N3O2/c1-2-27(13-14-28)16-17-15-18(11-12-23(17)29)25-24-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)24/h3-12,15,28-29H,2,13-14,16H2,1H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.491 g/mol  logS: -5.0502  SlogP: 3.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623978  Sterimol/B1: 3.80456  Sterimol/B2: 3.98523  Sterimol/B3: 4.01711
  Sterimol/B4: 8.42145  Sterimol/L: 17.3797 
 
 Surface and Volume Properties
  Accessible surface: 672.214  Positive charged surface: 459.692  Negative charged surface: 206.403  Volume: 393.625
  Hydrophobic surface: 534.833  Hydrophilic surface: 137.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02384242
NCID-ZINC04366365