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ENAMINE-ZINC06540688

 MMsINC code: MMs01669094
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC(=O)NC(C(=O)NCCC)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C21H26N2O3/c1-3-13-22-21(25)16(2)23-20(24)15-26-19-12-8-7-11-18(19)14-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.43952  SlogP: 2.68707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537798  Sterimol/B1: 2.46963  Sterimol/B2: 5.31952  Sterimol/B3: 5.54534
  Sterimol/B4: 6.15575  Sterimol/L: 19.0003 
 
 Surface and Volume Properties
  Accessible surface: 671.477  Positive charged surface: 438.707  Negative charged surface: 232.77  Volume: 366.375
  Hydrophobic surface: 554.486  Hydrophilic surface: 116.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.