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PUBCHEM-ZINC05649451

 MMsINC code: MMs03335515
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(C)c1cc(ccc1)C1(CC[NH+](C1)CC(O)c1ccccc1)CCC
InChI:   InChI=1/C22H29NO2/c1-3-12-22(19-10-7-11-20(15-19)25-2)13-14-23(17-22)16-21(24)18-8-5-4-6-9-18/h4-11,15,21,24H,3,12-14,16-17H2,1-2H3/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -4.36653  SlogP: 2.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910918  Sterimol/B1: 2.26731  Sterimol/B2: 3.76656  Sterimol/B3: 4.90489
  Sterimol/B4: 7.70819  Sterimol/L: 19.2119 
 
 Surface and Volume Properties
  Accessible surface: 649.508  Positive charged surface: 469.832  Negative charged surface: 179.677  Volume: 367.375
  Hydrophobic surface: 565.874  Hydrophilic surface: 83.634
 
 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:


MMs03335514
PUBCHEM-ZINC05649451