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ACROSORGANICS-ZINC01677577

 MMsINC code: MMs00010661
Type: Neutral
Formula: C7H18N2
SMILES:   NCCCCCCCN
InChI:   InChI=1/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2

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Potential Energy
Epot(MMFF94)=-7.07258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.29556  SlogP: 0.8543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408901  Sterimol/B1: 2.11455  Sterimol/B2: 2.47627  Sterimol/B3: 2.4776
  Sterimol/B4: 2.99875  Sterimol/L: 14.1821 
 
 Surface and Volume Properties
  Accessible surface: 378.582  Positive charged surface: 330.375  Negative charged surface: 48.2075  Volume: 161.5
  Hydrophobic surface: 244.033  Hydrophilic surface: 134.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00010662
ACROSORGANICS-ZINC01677577