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IBS-ZINC05354242

 MMsINC code: MMs01944346
Type: Neutral
Formula: C24H32N2O5
SMILES:   O(CC)c1cc(NC(=O)CN2CCc3c(cc(OC)c(OC)c3)C2C)ccc1OCC
InChI:   InChI=1/C24H32N2O5/c1-6-30-20-9-8-18(13-23(20)31-7-2)25-24(27)15-26-11-10-17-12-21(28-4)22(29-5)14-19(17)16(26)3/h8-9,12-14,16H,6-7,10-11,15H2,1-5H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -4.61978  SlogP: 4.15447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580985  Sterimol/B1: 2.46764  Sterimol/B2: 2.74344  Sterimol/B3: 5.19049
  Sterimol/B4: 8.6146  Sterimol/L: 20.3666 
 
 Surface and Volume Properties
  Accessible surface: 773.93  Positive charged surface: 605.725  Negative charged surface: 168.205  Volume: 423.625
  Hydrophobic surface: 645.003  Hydrophilic surface: 128.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01944347
IBS-ZINC05354242