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AURORAFEINCHEMIE-ZINC02426651

 MMsINC code: MMs00453400
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C(=O)C(NC(=O)NC(CCc1ccccc1)C)Cc1ccccc1)C
InChI:   InChI=1/C21H26N2O3/c1-16(13-14-17-9-5-3-6-10-17)22-21(25)23-19(20(24)26-2)15-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H2,22,23,25)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.20022  SlogP: 3.09114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110818  Sterimol/B1: 2.28389  Sterimol/B2: 3.97683  Sterimol/B3: 6.94919
  Sterimol/B4: 8.92185  Sterimol/L: 17.4404 
 
 Surface and Volume Properties
  Accessible surface: 684.006  Positive charged surface: 439.38  Negative charged surface: 244.626  Volume: 363.75
  Hydrophobic surface: 598.639  Hydrophilic surface: 85.367
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.