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SIAL-ZINC04531345

 MMsINC code: MMs03917794
Type: Neutral
Formula: C21H24Br2N2O2
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CC(OC(C1)C)C
InChI:   InChI=1/C21H24Br2N2O2/c1-13-9-24(10-14(2)27-13)11-17(26)12-25-20-5-3-15(22)7-18(20)19-8-16(23)4-6-21(19)25/h3-8,13-14,17,26H,9-12H2,1-2H3/t13-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.243 g/mol  logS: -6.2375  SlogP: 5.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106867  Sterimol/B1: 3.32909  Sterimol/B2: 4.22388  Sterimol/B3: 4.69613
  Sterimol/B4: 8.63804  Sterimol/L: 15.7569 
 
 Surface and Volume Properties
  Accessible surface: 682.725  Positive charged surface: 337.229  Negative charged surface: 335.598  Volume: 400.75
  Hydrophobic surface: 604.386  Hydrophilic surface: 78.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03917795
SIAL-ZINC04531345