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PUBCHEM-ZINC06869971

 MMsINC code: MMs03883823
Type: Ionized
Formula: C12H20N3+
SMILES:   [NH+]1(CCN(CC1)Cc1ncccc1)CC
InChI:   InChI=1/C12H19N3/c1-2-14-7-9-15(10-8-14)11-12-5-3-4-6-13-12/h3-6H,2,7-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.313 g/mol  logS: -0.50066  SlogP: 0.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100821  Sterimol/B1: 2.40711  Sterimol/B2: 3.42649  Sterimol/B3: 4.0876
  Sterimol/B4: 5.75847  Sterimol/L: 14.2997 
 
 Surface and Volume Properties
  Accessible surface: 452.2  Positive charged surface: 369.627  Negative charged surface: 82.5729  Volume: 229
  Hydrophobic surface: 388.106  Hydrophilic surface: 64.094
 
 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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Parent related molecule:


MMs03883822
PUBCHEM-ZINC06869971