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NCID-ZINC01606841

 MMsINC code: MMs02258714
Type: Neutral
Formula: C6H14N2
SMILES:   NCC1CCC1CN
InChI:   InChI=1/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.3217  SlogP: -0.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1555  Sterimol/B1: 2.16037  Sterimol/B2: 2.75991  Sterimol/B3: 3.02647
  Sterimol/B4: 4.91734  Sterimol/L: 10.0442 
 
 Surface and Volume Properties
  Accessible surface: 318.679  Positive charged surface: 174.99  Negative charged surface: 27.3489  Volume: 132.5
  Hydrophobic surface: 190.279  Hydrophilic surface: 128.4
 
 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


MMs02258715
NCID-ZINC01606841