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CHEMBLOCK-ZINC04772623

 MMsINC code: MMs00578744
Type: Neutral
Formula: C12H21N4+
SMILES:   [NH3+]CC1CCN(CC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H20N4/c1-9-7-10(2)15-12(14-9)16-5-3-11(8-13)4-6-16/h7,11H,3-6,8,13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=5.89092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -1.73935  SlogP: 0.55174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613098  Sterimol/B1: 2.35513  Sterimol/B2: 2.94405  Sterimol/B3: 3.8146
  Sterimol/B4: 7.22988  Sterimol/L: 13.6787 
 
 Surface and Volume Properties
  Accessible surface: 476.734  Positive charged surface: 402.081  Negative charged surface: 74.6526  Volume: 236
  Hydrophobic surface: 372.83  Hydrophilic surface: 103.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00578745
CHEMBLOCK-ZINC04772623