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PUBCHEM-ZINC06855299

 MMsINC code: MMs03875170
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-/m0/s1

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Potential Energy
Epot(MMFF94)=10.34 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: 0.0761292  Sterimol/B1: 2.46757  Sterimol/B2: 2.82022  Sterimol/B3: 3.0501
  Sterimol/B4: 5.89939  Sterimol/L: 12.8255 
 
 Surface and Volume Properties
  Accessible surface: 384.047  Positive charged surface: 304.905  Negative charged surface: 79.1423  Volume: 181.25
  Hydrophobic surface: 217.022  Hydrophilic surface: 167.025
 
 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


MMs03875171
PUBCHEM-ZINC06855299