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PUBCHEM-ZINC05161830

 MMsINC code: MMs03217291
Type: Neutral
Formula: C18H24N6
SMILES:   N(CCCCNc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C18H24N6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10,23-24H,1-2,11-12H2,(H3,19,20)(H3,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.432 g/mol  logS: -4.08144  SlogP: 2.55894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00378777  Sterimol/B1: 2.37439  Sterimol/B2: 2.37632  Sterimol/B3: 2.82566
  Sterimol/B4: 5.64958  Sterimol/L: 22.4094 
 
 Surface and Volume Properties
  Accessible surface: 623.325  Positive charged surface: 407.766  Negative charged surface: 215.559  Volume: 333.125
  Hydrophobic surface: 363.191  Hydrophilic surface: 260.134
 
 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: 1
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Ions/Tautomers related molecules


MMs03217292
PUBCHEM-ZINC05161830