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ASINEX-ZINC00841579

 MMsINC code: MMs00188107
Type: Neutral
Formula: C21H19BrN2O2
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C21H19BrN2O2/c22-20-6-2-3-17-18(20)4-1-5-19(17)21(25)23-15-7-9-16(10-8-15)24-11-13-26-14-12-24/h1-10H,11-14H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.299 g/mol  logS: -6.54203  SlogP: 4.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145935  Sterimol/B1: 2.43346  Sterimol/B2: 2.52029  Sterimol/B3: 3.28292
  Sterimol/B4: 7.46941  Sterimol/L: 19.6012 
 
 Surface and Volume Properties
  Accessible surface: 618.55  Positive charged surface: 349.513  Negative charged surface: 257.657  Volume: 351.625
  Hydrophobic surface: 565.154  Hydrophilic surface: 53.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.