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PUBCHEM-ZINC05933811

 MMsINC code: MMs03451695
Type: Neutral
Formula: C21H28N6
SMILES:   n1c2c(ccc1)c(cc1c2nccc1)CN1CCNCCNCCNCC1
InChI:   InChI=1/C21H28N6/c1-3-17-15-18(19-4-2-6-26-21(19)20(17)25-5-1)16-27-13-11-23-9-7-22-8-10-24-12-14-27/h1-6,15,22-24H,7-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -1.88307  SlogP: 1.6338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221049  Sterimol/B1: 2.76725  Sterimol/B2: 4.55583  Sterimol/B3: 4.65847
  Sterimol/B4: 7.38467  Sterimol/L: 15.5838 
 
 Surface and Volume Properties
  Accessible surface: 593.993  Positive charged surface: 477.376  Negative charged surface: 110.8  Volume: 371.75
  Hydrophobic surface: 494.063  Hydrophilic surface: 99.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03451696
PUBCHEM-ZINC05933811