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IBS-ZINC03881461

 MMsINC code: MMs01871278
Type: Ionized
Formula: C28H31N2O3-
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(c2c1cc(N(CC)CC)cc2)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18,27H,5-8H2,1-4H3,(H,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.567 g/mol  logS: -6.77273  SlogP: 5.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078203  Sterimol/B1: 4.32304  Sterimol/B2: 5.0644  Sterimol/B3: 6.13769
  Sterimol/B4: 8.03447  Sterimol/L: 18.4936 
 
 Surface and Volume Properties
  Accessible surface: 754.568  Positive charged surface: 476.841  Negative charged surface: 277.727  Volume: 454.125
  Hydrophobic surface: 576.385  Hydrophilic surface: 178.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01871277
IBS-ZINC03881461