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ALFAAESAR-ZINC05225036

 MMsINC code: MMs00025407
Type: Tautomer
Formula: C10H26N3+3
SMILES:   [NH2+]1CCCC[NH2+]CCC[NH2+]CCC1
InChI:   InChI=1/C10H23N3/c1-2-6-12-8-4-10-13-9-3-7-11-5-1/h11-13H,1-10H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.339 g/mol  logS: 0.22589  SlogP: -2.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161684  Sterimol/B1: 2.56614  Sterimol/B2: 3.1979  Sterimol/B3: 3.25226
  Sterimol/B4: 7.19744  Sterimol/L: 10.2748 
 
 Surface and Volume Properties
  Accessible surface: 409.987  Positive charged surface: 401.128  Negative charged surface: 8.85865  Volume: 223.375
  Hydrophobic surface: 264.865  Hydrophilic surface: 145.122
 
 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:


MMs00025406
ALFAAESAR-ZINC05225036