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ASINEX-ZINC00845529

 MMsINC code: MMs00189751
Type: Neutral
Formula: C23H22Br2N2O3
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1cc(OC)ccc1OC
InChI:   InChI=1/C23H22Br2N2O3/c1-29-17-5-8-23(30-2)20(11-17)26-12-16(28)13-27-21-6-3-14(24)9-18(21)19-10-15(25)4-7-22(19)27/h3-11,16,26,28H,12-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.248 g/mol  logS: -7.08527  SlogP: 6.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12773  Sterimol/B1: 2.54078  Sterimol/B2: 5.95935  Sterimol/B3: 7.00254
  Sterimol/B4: 8.7693  Sterimol/L: 18.2117 
 
 Surface and Volume Properties
  Accessible surface: 744.108  Positive charged surface: 390.428  Negative charged surface: 343.62  Volume: 429.125
  Hydrophobic surface: 686.985  Hydrophilic surface: 57.123
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.