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PUBCHEM-ZINC06293095

 MMsINC code: MMs03660568
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C1N(CCCCC1)CC1NCCCC1
InChI:   InChI=1/C12H22N2O/c15-12-7-2-1-5-9-14(12)10-11-6-3-4-8-13-11/h11,13H,1-10H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -0.81428  SlogP: 1.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135493  Sterimol/B1: 2.99942  Sterimol/B2: 3.09685  Sterimol/B3: 3.96491
  Sterimol/B4: 4.81694  Sterimol/L: 12.7511 
 
 Surface and Volume Properties
  Accessible surface: 429.282  Positive charged surface: 343.672  Negative charged surface: 85.6101  Volume: 224.375
  Hydrophobic surface: 392.295  Hydrophilic surface: 36.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03660569
PUBCHEM-ZINC06293095