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PUBCHEM-ZINC01850555

 MMsINC code: MMs02825578
Type: Neutral
Formula: C8H20N2
SMILES:   N(C(CCNCC)C)CC
InChI:   InChI=1/C8H20N2/c1-4-9-7-6-8(3)10-5-2/h8-10H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.25974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.30782  SlogP: 0.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664738  Sterimol/B1: 2.57343  Sterimol/B2: 3.17197  Sterimol/B3: 3.79924
  Sterimol/B4: 5.04507  Sterimol/L: 12.5683 
 
 Surface and Volume Properties
  Accessible surface: 405.908  Positive charged surface: 329.6  Negative charged surface: 76.308  Volume: 178.375
  Hydrophobic surface: 307.889  Hydrophilic surface: 98.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02825579
PUBCHEM-ZINC01850555