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NIH-ZINC04057154

 MMsINC code: MMs02529703
Type: Neutral
Formula: C26H27N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(C(=O)CCC1C(=O)Nc1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H27N3O5/c1-32-19-10-8-18(9-11-19)29-24(30)14-12-20(26(31)28-23-6-4-5-15-27-23)25(29)17-7-13-21(33-2)22(16-17)34-3/h4-11,13,15-16,20,25H,12,14H2,1-3H3,(H,27,28,31)/t20-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.518 g/mol  logS: -4.43858  SlogP: 4.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186313  Sterimol/B1: 2.10061  Sterimol/B2: 6.4543  Sterimol/B3: 6.59059
  Sterimol/B4: 7.19027  Sterimol/L: 18.7475 
 
 Surface and Volume Properties
  Accessible surface: 724.749  Positive charged surface: 548.515  Negative charged surface: 176.234  Volume: 435.625
  Hydrophobic surface: 632.403  Hydrophilic surface: 92.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.