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CHEMDIV-ZINC03625216

MMsINC code: MMs00911747

Type: Neutral
Formula: C20H14BrClN2O
SMILES:   Brc1ccccc1C1Nc2c(cccc2)C(=O)N1c1cc(Cl)ccc1
InChI:   InChI=1/C20H14BrClN2O/c21-17-10-3-1-8-15(17)19-23-18-11-4-2-9-16(18)20(25)24(19)14-7-5-6-13(22)12-14/h1-12,19,23H/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.702 g/mol  logS: -6.66749  SlogP: 5.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240988  Sterimol/B1: 3.23656  Sterimol/B2: 3.2465  Sterimol/B3: 5.75951
  Sterimol/B4: 7.48541  Sterimol/L: 14.1927 
 
 Surface and Volume Properties
  Accessible surface: 555.74  Positive charged surface: 237.761  Negative charged surface: 317.979  Volume: 336.125
  Hydrophobic surface: 517.128  Hydrophilic surface: 38.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.