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CHEMDIV-ZINC03893478

 MMsINC code: MMs00917164
Type: Ionized
Formula: C22H36NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C22H35NO2/c1-17-7-6-8-18(2)23(17)15-21(24)16-25-22-13-11-20(12-14-22)19-9-4-3-5-10-19/h11-14,17-19,21,24H,3-10,15-16H2,1-2H3/p+1/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.535 g/mol  logS: -5.46277  SlogP: 3.3198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414751  Sterimol/B1: 2.41068  Sterimol/B2: 2.73792  Sterimol/B3: 4.90857
  Sterimol/B4: 7.34973  Sterimol/L: 20.6689 
 
 Surface and Volume Properties
  Accessible surface: 668.395  Positive charged surface: 519.616  Negative charged surface: 148.779  Volume: 382
  Hydrophobic surface: 593.686  Hydrophilic surface: 74.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00917163
CHEMDIV-ZINC03893478