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CHEMSTAR-ZINC04045726

 MMsINC code: MMs01089489
Type: Tautomer
Formula: C29H34N2O4
SMILES:   O(CCOC(=O)C=1C(C2C(=NC=1C)CCCC2=O)c1ccc(N(CC)CC)cc1)c1ccccc1
InChI:   InChI=1/C29H34N2O4/c1-4-31(5-2)22-16-14-21(15-17-22)27-26(20(3)30-24-12-9-13-25(32)28(24)27)29(33)35-19-18-34-23-10-7-6-8-11-23/h6-8,10-11,14-17,27-28H,4-5,9,12-13,18-19H2,1-3H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.601 g/mol  logS: -5.49475  SlogP: 5.3364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282989  Sterimol/B1: 2.45254  Sterimol/B2: 3.46194  Sterimol/B3: 7.1818
  Sterimol/B4: 11.089  Sterimol/L: 16.3125 
 
 Surface and Volume Properties
  Accessible surface: 780.012  Positive charged surface: 532.391  Negative charged surface: 247.621  Volume: 476.125
  Hydrophobic surface: 656.141  Hydrophilic surface: 123.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01089488
CHEMSTAR-ZINC04045726