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CHEMDIV-ZINC04765876

 MMsINC code: MMs00951014
Type: Neutral
Formula: C28H31N3O6
SMILES:   O(C)c1c(OC)cc(N2C(C(CCC2=O)C(=O)Nc2nc(ccc2)C)c2ccc(OC)cc2)cc
1OC
InChI:   InChI=1/C28H31N3O6/c1-17-7-6-8-24(29-17)30-28(33)21-13-14-25(32)31(26(21)18-9-11-20(34-2)12-10-18)19-15-22(35-3)27(37-5)23(16-19)36-4/h6-12,15-16,21,26H,13-14H2,1-5H3,(H,29,30,33)/t21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.571 g/mol  logS: -4.80235  SlogP: 4.64292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336987  Sterimol/B1: 2.42228  Sterimol/B2: 3.604  Sterimol/B3: 7.45911
  Sterimol/B4: 9.91554  Sterimol/L: 16.8232 
 
 Surface and Volume Properties
  Accessible surface: 771.218  Positive charged surface: 597.29  Negative charged surface: 173.928  Volume: 479
  Hydrophobic surface: 691.236  Hydrophilic surface: 79.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.