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ACROSORGANICS-ZINC01587821

 MMsINC code: MMs00009634
Type: Neutral
Formula: C7H16N2O
SMILES:   O1CCN(CC1)CCCN
InChI:   InChI=1/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: 0.32696  SlogP: -0.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901783  Sterimol/B1: 2.4091  Sterimol/B2: 2.98085  Sterimol/B3: 3.07771
  Sterimol/B4: 5.18104  Sterimol/L: 11.7091 
 
 Surface and Volume Properties
  Accessible surface: 353.549  Positive charged surface: 320.458  Negative charged surface: 33.0908  Volume: 156.5
  Hydrophobic surface: 271.475  Hydrophilic surface: 82.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00009635
ACROSORGANICS-ZINC01587821