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PUBCHEM-ZINC06040558

 MMsINC code: MMs03508744
Type: Neutral
Formula: C27H29BrN2O2
SMILES:   Brc1cc2nc(n(c2cc1)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)-c1ccccc1
O
InChI:   InChI=1/C27H29BrN2O2/c1-26(2,3)19-14-17(15-20(24(19)32)27(4,5)6)30-22-12-11-16(28)13-21(22)29-25(30)18-9-7-8-10-23(18)31/h7-15,31-32H,1-6H3

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Potential Energy
Epot(MMFF94)=158.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.445 g/mol  logS: -9.98686  SlogP: 7.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365659  Sterimol/B1: 2.57324  Sterimol/B2: 3.80557  Sterimol/B3: 7.38798
  Sterimol/B4: 9.15682  Sterimol/L: 13.8598 
 
 Surface and Volume Properties
  Accessible surface: 705.368  Positive charged surface: 384.583  Negative charged surface: 320.784  Volume: 453.75
  Hydrophobic surface: 535.526  Hydrophilic surface: 169.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.