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PUBCHEM-ZINC03627333

 MMsINC code: MMs03026177
Type: Neutral
Formula: C30H32N2O3
SMILES:   O(C(=O)CC(NC(=O)CCc1c2c(n(c1)Cc1ccccc1)cccc2)c1ccc(cc1)C)CC
InChI:   InChI=1/C30H32N2O3/c1-3-35-30(34)19-27(24-15-13-22(2)14-16-24)31-29(33)18-17-25-21-32(20-23-9-5-4-6-10-23)28-12-8-7-11-26(25)28/h4-16,21,27H,3,17-20H2,1-2H3,(H,31,33)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.597 g/mol  logS: -6.28533  SlogP: 6.10319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08033  Sterimol/B1: 2.33924  Sterimol/B2: 4.9051  Sterimol/B3: 5.99768
  Sterimol/B4: 10.6358  Sterimol/L: 21.4114 
 
 Surface and Volume Properties
  Accessible surface: 846.854  Positive charged surface: 533.991  Negative charged surface: 307.746  Volume: 480.625
  Hydrophobic surface: 743.319  Hydrophilic surface: 103.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.