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COMGENEX-ZINC06836369

 MMsINC code: MMs01215003
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(C)c1ccccc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C28H30N2O2/c1-4-20-12-9-15-24-26(18-29-28(20)24)25(22-13-8-14-23(16-22)32-3)17-27(31)30-19(2)21-10-6-5-7-11-21/h5-16,18-19,25,29H,4,17H2,1-3H3,(H,30,31)/t19-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.22794  SlogP: 6.23377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10509  Sterimol/B1: 3.55536  Sterimol/B2: 4.00896  Sterimol/B3: 5.9359
  Sterimol/B4: 9.76943  Sterimol/L: 18.9767 
 
 Surface and Volume Properties
  Accessible surface: 752.932  Positive charged surface: 482.466  Negative charged surface: 266.439  Volume: 440.125
  Hydrophobic surface: 645.631  Hydrophilic surface: 107.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.