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PUBCHEM-ZINC04925225

 MMsINC code: MMs03184218
Type: Ionized
Formula: C17H27N6+
SMILES:   [NH+]1(CCCCC1)C(c1ncccc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C17H26N6/c1-4-17(2,3)23-16(19-20-21-23)15(14-10-6-7-11-18-14)22-12-8-5-9-13-22/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.445 g/mol  logS: -1.50858  SlogP: 1.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171656  Sterimol/B1: 3.4944  Sterimol/B2: 3.71269  Sterimol/B3: 4.75005
  Sterimol/B4: 7.25307  Sterimol/L: 14.977 
 
 Surface and Volume Properties
  Accessible surface: 557.461  Positive charged surface: 388.176  Negative charged surface: 135.199  Volume: 330
  Hydrophobic surface: 473.21  Hydrophilic surface: 84.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03184217
PUBCHEM-ZINC04925225