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CHEMSTAR-ZINC02568908

 MMsINC code: MMs01081644
Type: Neutral
Formula: C12H18N3+
SMILES:   [nH+]1c2c(n(CCC(C)C)c1N)cccc2
InChI:   InChI=1/C12H17N3/c1-9(2)7-8-15-11-6-4-3-5-10(11)14-12(15)13/h3-6,9H,7-8H2,1-2H3,(H2,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.55624  SlogP: 2.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838381  Sterimol/B1: 2.44143  Sterimol/B2: 4.17034  Sterimol/B3: 4.81268
  Sterimol/B4: 4.9593  Sterimol/L: 13.0158 
 
 Surface and Volume Properties
  Accessible surface: 439.49  Positive charged surface: 317.987  Negative charged surface: 121.503  Volume: 221.125
  Hydrophobic surface: 295.593  Hydrophilic surface: 143.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01081645
CHEMSTAR-ZINC02568908