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ASINEX-ZINC01817885

 MMsINC code: MMs00258551
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(CCC)c1ccc(cc1)C(O)C(C[NH+]1CCCC1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-2-16-25-20-12-10-19(11-13-20)22(24)21(17-23-14-6-7-15-23)18-8-4-3-5-9-18/h3-5,8-13,21-22,24H,2,6-7,14-17H2,1H3/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -3.86507  SlogP: 3.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805036  Sterimol/B1: 3.02868  Sterimol/B2: 5.19412  Sterimol/B3: 5.30947
  Sterimol/B4: 6.02422  Sterimol/L: 18.6022 
 
 Surface and Volume Properties
  Accessible surface: 656.324  Positive charged surface: 478.089  Negative charged surface: 178.234  Volume: 367.75
  Hydrophobic surface: 576.498  Hydrophilic surface: 79.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00258550
ASINEX-ZINC01817885