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PUBCHEM-ZINC06855278

 MMsINC code: MMs03875137
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N)C1CC(CCC1)CCN
InChI:   InChI=1/C9H18N2O/c10-5-4-7-2-1-3-8(6-7)9(11)12/h7-8H,1-6,10H2,(H2,11,12)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=10.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -1.17786  SlogP: 0.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814893  Sterimol/B1: 2.45178  Sterimol/B2: 2.94378  Sterimol/B3: 2.98298
  Sterimol/B4: 5.87765  Sterimol/L: 12.8463 
 
 Surface and Volume Properties
  Accessible surface: 381.323  Positive charged surface: 303.285  Negative charged surface: 78.0378  Volume: 181
  Hydrophobic surface: 214.484  Hydrophilic surface: 166.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03875138
PUBCHEM-ZINC06855278