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PUBCHEM-ZINC04672831

 MMsINC code: MMs03151670
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(CCc1ccccc1)c1ccc(NC(=O)CCC(=O)NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C26H34N2O3/c1-19-7-6-10-24(20(19)2)28-26(30)16-15-25(29)27-22-11-13-23(14-12-22)31-18-17-21-8-4-3-5-9-21/h3-5,8-9,11-14,19-20,24H,6-7,10,15-18H2,1-2H3,(H,27,29)(H,28,30)/t19-,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.59126  SlogP: 4.96767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212082  Sterimol/B1: 2.21577  Sterimol/B2: 4.13881  Sterimol/B3: 4.86011
  Sterimol/B4: 4.96685  Sterimol/L: 25.3205 
 
 Surface and Volume Properties
  Accessible surface: 792.114  Positive charged surface: 525.832  Negative charged surface: 266.282  Volume: 437.5
  Hydrophobic surface: 671.744  Hydrophilic surface: 120.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.