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ASINEX-ZINC00300543

 MMsINC code: MMs00113726
Type: Ionized
Formula: C17H31N2O+
SMILES:   O=C(N1CC[NH+](CC1)C1CCCC1)CCC1CCCC1
InChI:   InChI=1/C17H30N2O/c20-17(10-9-15-5-1-2-6-15)19-13-11-18(12-14-19)16-7-3-4-8-16/h15-16H,1-14H2/p+1

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Potential Energy
Epot(MMFF94)=58.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.448 g/mol  logS: -3.31857  SlogP: 1.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586982  Sterimol/B1: 2.15786  Sterimol/B2: 3.63772  Sterimol/B3: 3.7451
  Sterimol/B4: 6.80114  Sterimol/L: 16.7963 
 
 Surface and Volume Properties
  Accessible surface: 566.856  Positive charged surface: 476.298  Negative charged surface: 90.5583  Volume: 308.875
  Hydrophobic surface: 517.135  Hydrophilic surface: 49.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00113725
ASINEX-ZINC00300543