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PUBCHEM-ZINC06855295

 MMsINC code: MMs03875163
Type: Neutral
Formula: C7H16N2O
SMILES:   OC1CCCN(C1)CCN
InChI:   InChI=1/C7H16N2O/c8-3-5-9-4-1-2-7(10)6-9/h7,10H,1-6,8H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: 0.47037  SlogP: -0.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100021  Sterimol/B1: 2.45858  Sterimol/B2: 2.87267  Sterimol/B3: 3.10013
  Sterimol/B4: 5.28943  Sterimol/L: 11.3772 
 
 Surface and Volume Properties
  Accessible surface: 350.583  Positive charged surface: 299.694  Negative charged surface: 50.8891  Volume: 156.375
  Hydrophobic surface: 231.398  Hydrophilic surface: 119.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03875164
PUBCHEM-ZINC06855295