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PUBCHEM-ZINC02510330

 MMsINC code: MMs02890949
Type: Neutral
Formula: C9H21N3
SMILES:   N(CCN1CCCCC1)CCN
InChI:   InChI=1/C9H21N3/c10-4-5-11-6-9-12-7-2-1-3-8-12/h11H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: 0.29912  SlogP: 0.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485673  Sterimol/B1: 2.88695  Sterimol/B2: 3.23212  Sterimol/B3: 3.38629
  Sterimol/B4: 4.33149  Sterimol/L: 14.5589 
 
 Surface and Volume Properties
  Accessible surface: 425.888  Positive charged surface: 379.647  Negative charged surface: 46.2407  Volume: 197.75
  Hydrophobic surface: 339.89  Hydrophilic surface: 85.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02890950
PUBCHEM-ZINC02510330