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ENAMINE-ZINC04514358

 MMsINC code: MMs01544627
Type: Neutral
Formula: C21H28FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCC(C)C2C)C1=O)CC
InChI:   InChI=1/C21H28FN3O3/c1-4-21(15-8-10-16(22)11-9-15)19(27)25(20(28)24-21)12-18(26)23-17-7-5-6-13(2)14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,23,26)(H,24,28)/t13-,14-,17+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.471 g/mol  logS: -4.98705  SlogP: 3.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685547  Sterimol/B1: 2.00245  Sterimol/B2: 3.19873  Sterimol/B3: 4.50022
  Sterimol/B4: 9.28063  Sterimol/L: 16.277 
 
 Surface and Volume Properties
  Accessible surface: 646.901  Positive charged surface: 404.711  Negative charged surface: 242.19  Volume: 369.625
  Hydrophobic surface: 486.161  Hydrophilic surface: 160.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.