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COMGENEX-ZINC06740114

 MMsINC code: MMs01198959
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(CC)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H28N2O3/c1-4-15(3)26-23(27)12-19(17-9-10-21-22(11-17)29-14-28-21)20-13-25-24-16(5-2)7-6-8-18(20)24/h6-11,13,15,19,25H,4-5,12,14H2,1-3H3,(H,26,27)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.89374  SlogP: 4.89567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147104  Sterimol/B1: 2.93466  Sterimol/B2: 3.25006  Sterimol/B3: 6.29935
  Sterimol/B4: 9.76352  Sterimol/L: 16.6169 
 
 Surface and Volume Properties
  Accessible surface: 698.534  Positive charged surface: 469.732  Negative charged surface: 224.142  Volume: 394.125
  Hydrophobic surface: 524.984  Hydrophilic surface: 173.55
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.