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OAKWOOD-ZINC04243946

 MMsINC code: MMs02549170
Type: Tautomer
Formula: C10H21N3+2
SMILES:   [nH+]1ccn(CCCC)c1C[NH2+]CC
InChI:   InChI=1/C10H19N3/c1-3-5-7-13-8-6-12-10(13)9-11-4-2/h6,8,11H,3-5,7,9H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.299 g/mol  logS: -0.77806  SlogP: 0.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132364  Sterimol/B1: 2.22923  Sterimol/B2: 2.40862  Sterimol/B3: 3.7927
  Sterimol/B4: 8.62344  Sterimol/L: 10.921 
 
 Surface and Volume Properties
  Accessible surface: 448.917  Positive charged surface: 393.344  Negative charged surface: 55.5734  Volume: 213.5
  Hydrophobic surface: 290.287  Hydrophilic surface: 158.63
 
 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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Parent related molecule:


MMs02549169
OAKWOOD-ZINC04243946