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NCID-ZINC01709033

 MMsINC code: MMs02336709
Type: Neutral
Formula: C17H31N2O+
SMILES:   O=C1NC2(CCCCC2)C([N+](C)(C)C)C12CCCCC2
InChI:   InChI=1/C17H30N2O/c1-19(2,3)14-16(10-6-4-7-11-16)15(20)18-17(14)12-8-5-9-13-17/h14H,4-13H2,1-3H3/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=290.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.448 g/mol  logS: -2.87968  SlogP: 2.8444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198952  Sterimol/B1: 2.73264  Sterimol/B2: 3.11138  Sterimol/B3: 4.58345
  Sterimol/B4: 6.40163  Sterimol/L: 12.6278 
 
 Surface and Volume Properties
  Accessible surface: 464.101  Positive charged surface: 385.661  Negative charged surface: 78.4401  Volume: 285.625
  Hydrophobic surface: 388.002  Hydrophilic surface: 76.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.