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ENAMINE-ZINC06865334

 MMsINC code: MMs01707677
Type: Tautomer
Formula: C24H31N3O3
SMILES:   O(C)c1ccc(cc1)C(N1CCCC1)CNC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C24H31N3O3/c1-18(28)26-22(19-8-4-3-5-9-19)16-24(29)25-17-23(27-14-6-7-15-27)20-10-12-21(30-2)13-11-20/h3-5,8-13,22-23H,6-7,14-17H2,1-2H3,(H,25,29)(H,26,28)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -3.86141  SlogP: 3.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141287  Sterimol/B1: 2.41191  Sterimol/B2: 6.54948  Sterimol/B3: 7.19295
  Sterimol/B4: 7.91772  Sterimol/L: 17.5504 
 
 Surface and Volume Properties
  Accessible surface: 742.34  Positive charged surface: 525.941  Negative charged surface: 216.398  Volume: 416.875
  Hydrophobic surface: 664.692  Hydrophilic surface: 77.648
 
 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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Parent related molecule:


MMs01707676
ENAMINE-ZINC06865334