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NCID-ZINC01559822

 MMsINC code: MMs02222436
Type: Tautomer
Formula: C24H27N4+
SMILES:   [n+]1(c2cc(N)ccc2c2c(cc(NCCCN)cc2)c1-c1ccccc1)CC
InChI:   InChI=1/C24H26N4/c1-2-28-23-15-18(26)9-11-21(23)20-12-10-19(27-14-6-13-25)16-22(20)24(28)17-7-4-3-5-8-17/h3-5,7-12,15-16,26-27H,2,6,13-14,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.508 g/mol  logS: -5.85378  SlogP: 4.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364062  Sterimol/B1: 2.05911  Sterimol/B2: 4.80788  Sterimol/B3: 6.13145
  Sterimol/B4: 7.78868  Sterimol/L: 18.2088 
 
 Surface and Volume Properties
  Accessible surface: 667.271  Positive charged surface: 457.068  Negative charged surface: 195.296  Volume: 384.875
  Hydrophobic surface: 486.553  Hydrophilic surface: 180.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02222435
NCID-ZINC01559822