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PUBCHEM-ZINC03191061

 MMsINC code: MMs03006517
Type: Neutral
Formula: C31H28BrN5O2
SMILES:   Brc1ccc(-n2c(C)c(cc2C)\C=N\c2cc(ccc2)C(=O)NC=2C(=O)N(N(C)C=2
C)c2ccccc2)cc1
InChI:   InChI=1/C31H28BrN5O2/c1-20-17-24(21(2)36(20)27-15-13-25(32)14-16-27)19-33-26-10-8-9-23(18-26)30(38)34-29-22(3)35(4)37(31(29)39)28-11-6-5-7-12-28/h5-19H,1-4H3,(H,34,38)/b33-19+

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Potential Energy
Epot(MMFF94)=194.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.502 g/mol  logS: -7.79044  SlogP: 6.46214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607883  Sterimol/B1: 2.96936  Sterimol/B2: 6.36009  Sterimol/B3: 6.63527
  Sterimol/B4: 7.06758  Sterimol/L: 22.6086 
 
 Surface and Volume Properties
  Accessible surface: 902.226  Positive charged surface: 480.387  Negative charged surface: 421.839  Volume: 530.375
  Hydrophobic surface: 814.86  Hydrophilic surface: 87.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.