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NCID-ZINC01559822

 MMsINC code: MMs02222435
Type: Neutral
Formula: C24H28N4+2
SMILES:   [NH3+]CCCNc1cc2c(c3c([n+](CC)c2-c2ccccc2)cc(N)cc3)cc1
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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.516 g/mol  logS: -5.82939  SlogP: 3.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400077  Sterimol/B1: 2.29813  Sterimol/B2: 5.05665  Sterimol/B3: 5.79222
  Sterimol/B4: 7.9365  Sterimol/L: 18.598 
 
 Surface and Volume Properties
  Accessible surface: 672.314  Positive charged surface: 492.333  Negative charged surface: 167.699  Volume: 389.5
  Hydrophobic surface: 477.567  Hydrophilic surface: 194.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs02222436
NCID-ZINC01559822