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PUBCHEM-ZINC02543980

 MMsINC code: MMs02897918
Type: Neutral
Formula: C23H19BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C)c(OC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H19BrN2O4/c1-15-3-5-16(6-4-15)22(27)26-25-14-18-13-19(24)9-12-21(18)30-23(28)17-7-10-20(29-2)11-8-17/h3-14H,1-2H3,(H,26,27)/b25-14+

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Potential Energy
Epot(MMFF94)=138.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.319 g/mol  logS: -7.2669  SlogP: 4.74922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552729  Sterimol/B1: 3.10378  Sterimol/B2: 3.57698  Sterimol/B3: 4.20527
  Sterimol/B4: 10.3791  Sterimol/L: 18.1192 
 
 Surface and Volume Properties
  Accessible surface: 690.753  Positive charged surface: 382.811  Negative charged surface: 307.943  Volume: 403.25
  Hydrophobic surface: 613.026  Hydrophilic surface: 77.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.