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NCID-ZINC05478980

 MMsINC code: MMs02465015
Type: Neutral
Formula: C22H26Br2N2O2
SMILES:   Brc1cc(cc(/C(=N/CCCC\N=C(\C)/c2cc(cc(Br)c2O)C)/C)c1O)C
InChI:   InChI=1/C22H26Br2N2O2/c1-13-9-17(21(27)19(23)11-13)15(3)25-7-5-6-8-26-16(4)18-10-14(2)12-20(24)22(18)28/h9-12,27-28H,5-8H2,1-4H3/b25-15-,26-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.27 g/mol  logS: -6.80156  SlogP: 6.33804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225859  Sterimol/B1: 3.13757  Sterimol/B2: 4.94252  Sterimol/B3: 5.59023
  Sterimol/B4: 7.46568  Sterimol/L: 15.6419 
 
 Surface and Volume Properties
  Accessible surface: 689.019  Positive charged surface: 363.013  Negative charged surface: 326.006  Volume: 425.875
  Hydrophobic surface: 617.23  Hydrophilic surface: 71.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02465016
NCID-ZINC05478980