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PUBCHEM-ZINC01552621

MMsINC code: MMs02814305

Type: Neutral
Formula: C6H14N2
SMILES:   NCCCCN1CC1
InChI:   InChI=1/C6H14N2/c7-3-1-2-4-8-5-6-8/h1-7H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.87618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.26783  SlogP: 0.0409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833842  Sterimol/B1: 2.44383  Sterimol/B2: 2.72065  Sterimol/B3: 3.32392
  Sterimol/B4: 3.64163  Sterimol/L: 11.7791 
 
 Surface and Volume Properties
  Accessible surface: 335.176  Positive charged surface: 258.877  Negative charged surface: 76.2989  Volume: 136.125
  Hydrophobic surface: 259.711  Hydrophilic surface: 75.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02814306
PUBCHEM-ZINC01552621