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IBS-ZINC02090219

 MMsINC code: MMs01782020
Type: Neutral
Formula: C13H28N2
SMILES:   N(CCCNC(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C13H28N2/c1-12(2)8-6-9-13(3)14-10-7-11-15(4)5/h8,13-14H,6-7,9-11H2,1-5H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -1.65197  SlogP: 2.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623048  Sterimol/B1: 1.99921  Sterimol/B2: 3.34534  Sterimol/B3: 3.38211
  Sterimol/B4: 7.33757  Sterimol/L: 16.5384 
 
 Surface and Volume Properties
  Accessible surface: 534.729  Positive charged surface: 442.369  Negative charged surface: 92.3605  Volume: 259.875
  Hydrophobic surface: 484.502  Hydrophilic surface: 50.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01782021
IBS-ZINC02090219