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ALFAAESAR-ZINC05225036

 MMsINC code: MMs00025406
Type: Neutral
Formula: C10H23N3
SMILES:   N1CCCCNCCCNCCC1
InChI:   InChI=1/C10H23N3/c1-2-6-12-8-4-10-13-9-3-7-11-5-1/h11-13H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.315 g/mol  logS: 0.15272  SlogP: 0.3292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166364  Sterimol/B1: 2.52348  Sterimol/B2: 3.31244  Sterimol/B3: 4.88484
  Sterimol/B4: 5.20978  Sterimol/L: 10.3152 
 
 Surface and Volume Properties
  Accessible surface: 404.068  Positive charged surface: 373.084  Negative charged surface: 30.9842  Volume: 212.25
  Hydrophobic surface: 339.742  Hydrophilic surface: 64.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00025407
ALFAAESAR-ZINC05225036