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ASINEX-ZINC04935950

 MMsINC code: MMs00405559
Type: Ionized
Formula: C18H34NO2+
SMILES:   O(C(=O)C[NH+]1CCC(CC1)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H33NO2/c1-13(2)16-6-5-15(4)11-17(16)21-18(20)12-19-9-7-14(3)8-10-19/h13-17H,5-12H2,1-4H3/p+1/t15-,16+,17+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=40.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.475 g/mol  logS: -4.36015  SlogP: 2.3052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0750164  Sterimol/B1: 3.02583  Sterimol/B2: 4.13174  Sterimol/B3: 5.46703
  Sterimol/B4: 5.79364  Sterimol/L: 15.7696 
 
 Surface and Volume Properties
  Accessible surface: 593.039  Positive charged surface: 478.234  Negative charged surface: 114.804  Volume: 332.75
  Hydrophobic surface: 479.89  Hydrophilic surface: 113.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00405558
ASINEX-ZINC04935950