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CHEMBRIDGE-ZINC00273426

 MMsINC code: MMs00599776
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(Cc1ccccc1)CC(O)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C22H29NO2/c24-22(18-25-17-21-9-5-2-6-10-21)16-23-13-11-20(12-14-23)15-19-7-3-1-4-8-19/h1-10,20,22,24H,11-18H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -3.94357  SlogP: 2.36807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600406  Sterimol/B1: 3.07877  Sterimol/B2: 3.8109  Sterimol/B3: 4.37243
  Sterimol/B4: 5.38899  Sterimol/L: 21.1758 
 
 Surface and Volume Properties
  Accessible surface: 675.873  Positive charged surface: 473.564  Negative charged surface: 202.31  Volume: 368.125
  Hydrophobic surface: 621.716  Hydrophilic surface: 54.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00599775
CHEMBRIDGE-ZINC00273426