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PEAKDALE-ZINC01740842

 MMsINC code: MMs02614905
Type: Neutral
Formula: C21H27FN2O3
SMILES:   Fc1ccc(cc1)C(O)CCCN(C(C)C)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C21H27FN2O3/c1-15(2)24(21(26)23-18-7-4-5-9-20(18)27-3)14-6-8-19(25)16-10-12-17(22)13-11-16/h4-5,7,9-13,15,19,25H,6,8,14H2,1-3H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.456 g/mol  logS: -4.29088  SlogP: 4.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036344  Sterimol/B1: 2.3278  Sterimol/B2: 3.05593  Sterimol/B3: 4.53024
  Sterimol/B4: 8.50085  Sterimol/L: 19.6453 
 
 Surface and Volume Properties
  Accessible surface: 673.626  Positive charged surface: 430.929  Negative charged surface: 242.697  Volume: 368.5
  Hydrophobic surface: 570.063  Hydrophilic surface: 103.563
 
 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.