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NCID-ZINC04994439

 MMsINC code: MMs02425639
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C24H30N2O5/c1-17(2)14-21(23(28)30-3)25-22(27)20(15-18-10-6-4-7-11-18)26-24(29)31-16-19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3,(H,25,27)(H,26,29)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -5.57736  SlogP: 3.49437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114341  Sterimol/B1: 2.09799  Sterimol/B2: 4.19278  Sterimol/B3: 5.46301
  Sterimol/B4: 10.1193  Sterimol/L: 19.4807 
 
 Surface and Volume Properties
  Accessible surface: 742.118  Positive charged surface: 486.534  Negative charged surface: 255.583  Volume: 421.75
  Hydrophobic surface: 604.813  Hydrophilic surface: 137.305
 
 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.