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PUBCHEM-ZINC06256339

 MMsINC code: MMs03641806
Type: Neutral
Formula: C16H20N4
SMILES:   n1cc(ccc1C(N1CCNCC1)c1ccncc1)C
InChI:   InChI=1/C16H20N4/c1-13-2-3-15(19-12-13)16(14-4-6-17-7-5-14)20-10-8-18-9-11-20/h2-7,12,16,18H,8-11H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -0.73712  SlogP: 1.87512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176163  Sterimol/B1: 3.71947  Sterimol/B2: 4.11606  Sterimol/B3: 4.52476
  Sterimol/B4: 7.4232  Sterimol/L: 13.3016 
 
 Surface and Volume Properties
  Accessible surface: 512.228  Positive charged surface: 412.853  Negative charged surface: 99.3754  Volume: 278.875
  Hydrophobic surface: 462.182  Hydrophilic surface: 50.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03641807
PUBCHEM-ZINC06256339