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PUBCHEM-ZINC05934990

 MMsINC code: MMs03452521
Type: Neutral
Formula: C23H33N5
SMILES:   n1c2c(cccc2)c(NCCCNCCCCNCCCN)c2c1cccc2
InChI:   InChI=1/C23H33N5/c24-13-7-16-25-14-5-6-15-26-17-8-18-27-23-19-9-1-3-11-21(19)28-22-12-4-2-10-20(22)23/h1-4,9-12,25-26H,5-8,13-18,24H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.552 g/mol  logS: -3.64888  SlogP: 3.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177596  Sterimol/B1: 2.42624  Sterimol/B2: 3.04875  Sterimol/B3: 3.2155
  Sterimol/B4: 9.64027  Sterimol/L: 24.2156 
 
 Surface and Volume Properties
  Accessible surface: 761.018  Positive charged surface: 569.472  Negative charged surface: 183.59  Volume: 409.25
  Hydrophobic surface: 614.465  Hydrophilic surface: 146.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03452522
PUBCHEM-ZINC05934990