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IFLAB-ZINC04188973

 MMsINC code: MMs02026585
Type: Ionized
Formula: C23H33N2O5+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COCCOc1cc(OC)ccc1
InChI:   InChI=1/C23H32N2O5/c1-27-20-6-5-7-21(16-20)30-15-14-29-18-19(26)17-24-10-12-25(13-11-24)22-8-3-4-9-23(22)28-2/h3-9,16,19,26H,10-15,17-18H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.526 g/mol  logS: -3.22021  SlogP: 0.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493198  Sterimol/B1: 2.40523  Sterimol/B2: 4.15623  Sterimol/B3: 4.25851
  Sterimol/B4: 10.0815  Sterimol/L: 20.4516 
 
 Surface and Volume Properties
  Accessible surface: 768.395  Positive charged surface: 616.844  Negative charged surface: 151.551  Volume: 423.5
  Hydrophobic surface: 702.292  Hydrophilic surface: 66.103
 
 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:


MMs02026584
IFLAB-ZINC04188973