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PUBCHEM-ZINC05162587

 MMsINC code: MMs03218080
Type: Neutral
Formula: C24H28N5+
SMILES:   [n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CCCNCCN
InChI:   InChI=1/C24H27N5/c25-11-13-28-12-4-14-29-23-16-19(27)8-10-21(23)20-9-7-18(26)15-22(20)24(29)17-5-2-1-3-6-17/h1-3,5-10,15-16,27-28H,4,11-14,25-26H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.523 g/mol  logS: -5.21793  SlogP: 3.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924854  Sterimol/B1: 2.45135  Sterimol/B2: 3.5132  Sterimol/B3: 4.7449
  Sterimol/B4: 11.8334  Sterimol/L: 17.5844 
 
 Surface and Volume Properties
  Accessible surface: 675.768  Positive charged surface: 478.321  Negative charged surface: 183.573  Volume: 395.625
  Hydrophobic surface: 459.926  Hydrophilic surface: 215.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03218081
PUBCHEM-ZINC05162587