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CHEMBRIDGE-ZINC00707874

 MMsINC code: MMs00641372
Type: Neutral
Formula: C28H32N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OCC)=O)C2c2ccc(N(C)C)cc
2)C1
InChI:   InChI=1/C28H32N2O4/c1-6-34-28(32)25-17(2)29-23-15-20(18-9-13-22(33-5)14-10-18)16-24(31)27(23)26(25)19-7-11-21(12-8-19)30(3)4/h7-14,20,25-26H,6,15-16H2,1-5H3/t20-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.574 g/mol  logS: -4.87536  SlogP: 4.8994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11031  Sterimol/B1: 2.32936  Sterimol/B2: 4.40121  Sterimol/B3: 5.13409
  Sterimol/B4: 12.9489  Sterimol/L: 18.9802 
 
 Surface and Volume Properties
  Accessible surface: 774.207  Positive charged surface: 570.91  Negative charged surface: 203.297  Volume: 456.875
  Hydrophobic surface: 685.186  Hydrophilic surface: 89.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00641373
CHEMBRIDGE-ZINC00707874