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AURORAFEINCHEMIE-ZINC05305661

 MMsINC code: MMs00473610
Type: Neutral
Formula: C21H28FN3O3
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)N2CCCCC2)cc1
InChI:   InChI=1/C21H28FN3O3/c1-14(2)19(21(28)24-10-4-3-5-11-24)23-20(27)15-12-18(26)25(13-15)17-8-6-16(22)7-9-17/h6-9,14-15,19H,3-5,10-13H2,1-2H3,(H,23,27)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.471 g/mol  logS: -3.28725  SlogP: 2.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141208  Sterimol/B1: 2.75238  Sterimol/B2: 3.32943  Sterimol/B3: 6.36993
  Sterimol/B4: 7.32772  Sterimol/L: 16.3667 
 
 Surface and Volume Properties
  Accessible surface: 641.814  Positive charged surface: 419.747  Negative charged surface: 222.067  Volume: 370.5
  Hydrophobic surface: 532.335  Hydrophilic surface: 109.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.