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CHEMDIV-ZINC02933196

 MMsINC code: MMs00893797
Type: Neutral
Formula: C20H27BrN2O3
SMILES:   Brc1cc(CN2C(CCC2=O)(C(=O)NC2CCCCC2)C)c(OC)cc1
InChI:   InChI=1/C20H27BrN2O3/c1-20(19(25)22-16-6-4-3-5-7-16)11-10-18(24)23(20)13-14-12-15(21)8-9-17(14)26-2/h8-9,12,16H,3-7,10-11,13H2,1-2H3,(H,22,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.351 g/mol  logS: -4.76924  SlogP: 4.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160555  Sterimol/B1: 2.93062  Sterimol/B2: 4.90887  Sterimol/B3: 5.86161
  Sterimol/B4: 6.23754  Sterimol/L: 15.9856 
 
 Surface and Volume Properties
  Accessible surface: 629.627  Positive charged surface: 402.313  Negative charged surface: 227.314  Volume: 374.75
  Hydrophobic surface: 574.623  Hydrophilic surface: 55.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.