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PUBCHEM-ZINC06855274

 MMsINC code: MMs03875128
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9316 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: 0.0932651  Sterimol/B1: 2.4621  Sterimol/B2: 2.75888  Sterimol/B3: 3.16249
  Sterimol/B4: 5.26156  Sterimol/L: 11.3173 
 
 Surface and Volume Properties
  Accessible surface: 348.116  Positive charged surface: 297.83  Negative charged surface: 50.2859  Volume: 155.625
  Hydrophobic surface: 230.559  Hydrophilic surface: 117.557
 
 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


MMs03875129
PUBCHEM-ZINC06855274