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NCID-ZINC01726310

 MMsINC code: MMs02350017
Type: Neutral
Formula: C6H14N2
SMILES:   NC1CCCC1CN
InChI:   InChI=1/C6H14N2/c7-4-5-2-1-3-6(5)8/h5-6H,1-4,7-8H2/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.05272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.19626  SlogP: 0.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161754  Sterimol/B1: 2.16994  Sterimol/B2: 2.6938  Sterimol/B3: 3.07187
  Sterimol/B4: 5.68521  Sterimol/L: 9.30558 
 
 Surface and Volume Properties
  Accessible surface: 305.422  Positive charged surface: 258.425  Negative charged surface: 46.9973  Volume: 129.75
  Hydrophobic surface: 190.102  Hydrophilic surface: 115.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02350018
NCID-ZINC01726310