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CHEMBRIDGE-ZINC01072294

 MMsINC code: MMs00658568
Type: Neutral
Formula: C19H18BrN3O3
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C19H18BrN3O3/c1-12(24)21-15-4-6-16(7-5-15)22-19(26)13-10-18(25)23(11-13)17-8-2-14(20)3-9-17/h2-9,13H,10-11H2,1H3,(H,21,24)(H,22,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.275 g/mol  logS: -4.56449  SlogP: 3.3991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851966  Sterimol/B1: 3.575  Sterimol/B2: 4.31789  Sterimol/B3: 4.35784
  Sterimol/B4: 6.91701  Sterimol/L: 18.7221 
 
 Surface and Volume Properties
  Accessible surface: 631.504  Positive charged surface: 333.306  Negative charged surface: 298.198  Volume: 347.125
  Hydrophobic surface: 512.599  Hydrophilic surface: 118.905
 
 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.