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ASINEX-ZINC04184319

 MMsINC code: MMs00315895
Type: Neutral
Formula: C19H38NO2+
SMILES:   O(C(=O)C)CCCCCCCCCCC[N+]1(CCCCC1)C
InChI:   InChI=1/C19H38NO2/c1-19(21)22-18-14-9-7-5-3-4-6-8-11-15-20(2)16-12-10-13-17-20/h3-18H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=50.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.518 g/mol  logS: -3.91091  SlogP: 4.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187045  Sterimol/B1: 3.29699  Sterimol/B2: 3.43342  Sterimol/B3: 3.4685
  Sterimol/B4: 4.35371  Sterimol/L: 24.6075 
 
 Surface and Volume Properties
  Accessible surface: 679.889  Positive charged surface: 561.848  Negative charged surface: 118.04  Volume: 357.125
  Hydrophobic surface: 605.771  Hydrophilic surface: 74.118
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.