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PUBCHEM-ZINC05113206

 MMsINC code: MMs03201558
Type: Neutral
Formula: C7H16N2O
SMILES:   O=CCCNCCCCN
InChI:   InChI=1/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: 0.63315  SlogP: -0.0961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408212  Sterimol/B1: 2.20336  Sterimol/B2: 2.53572  Sterimol/B3: 2.61271
  Sterimol/B4: 3.20781  Sterimol/L: 14.5716 
 
 Surface and Volume Properties
  Accessible surface: 387.668  Positive charged surface: 313.701  Negative charged surface: 73.9673  Volume: 163.375
  Hydrophobic surface: 238.034  Hydrophilic surface: 149.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03201559
PUBCHEM-ZINC05113206