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PUBCHEM-ZINC02178862

 MMsINC code: MMs02881765
Type: Neutral
Formula: C29H24BrN3O
SMILES:   Brc1cc(ccc1)COc1ccc2c(cccc2)c1C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C29H24BrN3O/c1-18-7-5-12-24-25-15-19(2)32-33(25)29(31-28(18)24)27-23-11-4-3-9-21(23)13-14-26(27)34-17-20-8-6-10-22(30)16-20/h3-16,29,31H,17H2,1-2H3/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=238.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.435 g/mol  logS: -8.96445  SlogP: 7.99594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184897  Sterimol/B1: 3.00078  Sterimol/B2: 4.28946  Sterimol/B3: 4.6007
  Sterimol/B4: 7.53848  Sterimol/L: 16.0427 
 
 Surface and Volume Properties
  Accessible surface: 647.136  Positive charged surface: 333.025  Negative charged surface: 307.839  Volume: 448.375
  Hydrophobic surface: 606.703  Hydrophilic surface: 40.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.