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NCID-ZINC04536992

 MMsINC code: MMs02390505
Type: Neutral
Formula: C23H33N3O6
SMILES:   O(C(=O)CNC(=O)C(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC(C)C)CC
InChI:   InChI=1/C23H33N3O6/c1-4-31-20(27)14-24-21(28)18(13-16(2)3)25-22(29)19-11-8-12-26(19)23(30)32-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,4,8,11-15H2,1-3H3,(H,24,28)(H,25,29)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.532 g/mol  logS: -4.69416  SlogP: 2.2642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368307  Sterimol/B1: 3.5865  Sterimol/B2: 4.39049  Sterimol/B3: 4.64212
  Sterimol/B4: 6.69349  Sterimol/L: 24.1136 
 
 Surface and Volume Properties
  Accessible surface: 792.608  Positive charged surface: 557.631  Negative charged surface: 234.977  Volume: 438.5
  Hydrophobic surface: 608.839  Hydrophilic surface: 183.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.