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NIH-ZINC04092403

 MMsINC code: MMs02530646
Type: Neutral
Formula: C26H34N4O6
SMILES:   O1CCCC1CN(C(C(=O)NCCOC)c1ccc(OC)cc1)C(=O)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C26H34N4O6/c1-34-17-15-28-26(33)25(19-8-10-20(35-2)11-9-19)30(18-21-6-5-16-36-21)24(32)13-12-23(31)29-22-7-3-4-14-27-22/h3-4,7-11,14,21,25H,5-6,12-13,15-18H2,1-2H3,(H,28,33)(H,27,29,31)/t21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.58 g/mol  logS: -3.29902  SlogP: 2.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103457  Sterimol/B1: 2.57145  Sterimol/B2: 5.30571  Sterimol/B3: 6.90372
  Sterimol/B4: 9.33951  Sterimol/L: 21.7044 
 
 Surface and Volume Properties
  Accessible surface: 850.635  Positive charged surface: 662.741  Negative charged surface: 187.894  Volume: 478.5
  Hydrophobic surface: 738.614  Hydrophilic surface: 112.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.