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CHEMBRIDGE-ZINC04997190

 MMsINC code: MMs00824307
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CN1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H32N2O4/c1-27-22-9-8-20(14-23(22)28-2)17-29-18-21(26)16-25-12-10-24(11-13-25)15-19-6-4-3-5-7-19/h3-9,14,21,26H,10-13,15-18H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -3.08743  SlogP: 1.5148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037446  Sterimol/B1: 2.54608  Sterimol/B2: 4.58169  Sterimol/B3: 4.84685
  Sterimol/B4: 5.34757  Sterimol/L: 24.1312 
 
 Surface and Volume Properties
  Accessible surface: 761.105  Positive charged surface: 597.397  Negative charged surface: 163.708  Volume: 418
  Hydrophobic surface: 683.125  Hydrophilic surface: 77.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00824306
CHEMBRIDGE-ZINC04997190