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NCID-ZINC05202181

 MMsINC code: MMs02447873
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C24H32N2O4/c1-17(2)14-22(24(28)29-4)26-23(27)21(25-3)15-18-10-12-20(13-11-18)30-16-19-8-6-5-7-9-19/h5-13,17,21-22,25H,14-16H2,1-4H3,(H,26,27)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -5.14529  SlogP: 3.36637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556277  Sterimol/B1: 2.95125  Sterimol/B2: 4.26233  Sterimol/B3: 4.89947
  Sterimol/B4: 8.05118  Sterimol/L: 21.4587 
 
 Surface and Volume Properties
  Accessible surface: 769.574  Positive charged surface: 525.719  Negative charged surface: 243.855  Volume: 423.375
  Hydrophobic surface: 660.88  Hydrophilic surface: 108.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.