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CHEMSTAR-ZINC04064381

 MMsINC code: MMs01092843
Type: Neutral
Formula: C29H30N2O3
SMILES:   O(CCC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C29H30N2O3/c1-3-16-34-23-14-10-20(11-15-23)29-28-26(30-24-6-4-5-7-25(24)31-29)17-21(18-27(28)32)19-8-12-22(33-2)13-9-19/h4-15,21,29-31H,3,16-18H2,1-2H3/t21-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.57 g/mol  logS: -6.0532  SlogP: 6.559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140571  Sterimol/B1: 2.22693  Sterimol/B2: 4.47745  Sterimol/B3: 6.31104
  Sterimol/B4: 9.33216  Sterimol/L: 19.1892 
 
 Surface and Volume Properties
  Accessible surface: 758.964  Positive charged surface: 534.546  Negative charged surface: 224.418  Volume: 452
  Hydrophobic surface: 651.242  Hydrophilic surface: 107.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.