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ASINEX-ZINC04998741

 MMsINC code: MMs00427886
Type: Neutral
Formula: C15H19BrN2O3
SMILES:   Brc1ccc(NC(=O)C2CC(=O)N(C2)C(COC)C)cc1
InChI:   InChI=1/C15H19BrN2O3/c1-10(9-21-2)18-8-11(7-14(18)19)15(20)17-13-5-3-12(16)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,17,20)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.232 g/mol  logS: -3.00103  SlogP: 2.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786263  Sterimol/B1: 2.51419  Sterimol/B2: 3.40694  Sterimol/B3: 4.37416
  Sterimol/B4: 6.30331  Sterimol/L: 17.0819 
 
 Surface and Volume Properties
  Accessible surface: 561.787  Positive charged surface: 352.473  Negative charged surface: 209.314  Volume: 299.375
  Hydrophobic surface: 490.38  Hydrophilic surface: 71.407
 
 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.