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ENAMINE-ZINC05831389

 MMsINC code: MMs01641948
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O(CC)c1ccccc1N1CC[NH+](CC1)CC(O)COCc1ccccc1OC
InChI:   InChI=1/C23H32N2O4/c1-3-29-23-11-7-5-9-21(23)25-14-12-24(13-15-25)16-20(26)18-28-17-19-8-4-6-10-22(19)27-2/h4-11,20,26H,3,12-18H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -3.4706  SlogP: 1.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060424  Sterimol/B1: 2.40736  Sterimol/B2: 4.58158  Sterimol/B3: 4.65812
  Sterimol/B4: 8.5958  Sterimol/L: 21.4507 
 
 Surface and Volume Properties
  Accessible surface: 731.828  Positive charged surface: 567.159  Negative charged surface: 164.669  Volume: 414.375
  Hydrophobic surface: 652.781  Hydrophilic surface: 79.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01641947
ENAMINE-ZINC05831389