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PUBCHEM-ZINC05161828

 MMsINC code: MMs03217289
Type: Neutral
Formula: C20H28N6
SMILES:   N(CCCCCCNc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C20H28N6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12,25-26H,1-4,13-14H2,(H3,21,22)(H3,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.486 g/mol  logS: -4.48498  SlogP: 3.33914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040404  Sterimol/B1: 2.37447  Sterimol/B2: 2.37645  Sterimol/B3: 2.8875
  Sterimol/B4: 5.62363  Sterimol/L: 24.913 
 
 Surface and Volume Properties
  Accessible surface: 684.539  Positive charged surface: 460.501  Negative charged surface: 224.039  Volume: 371.25
  Hydrophobic surface: 424.245  Hydrophilic surface: 260.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03217290
PUBCHEM-ZINC05161828