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CHEMBLOCK-ZINC03099306

 MMsINC code: MMs00536349
Type: Neutral
Formula: C19H20BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(NC(=O)CCCC)ccc2)c(O)cc1
InChI:   InChI=1/C19H20BrN3O3/c1-2-3-7-18(25)22-16-6-4-5-13(11-16)19(26)23-21-12-14-10-15(20)8-9-17(14)24/h4-6,8-12,24H,2-3,7H2,1H3,(H,22,25)(H,23,26)/b21-12+

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Potential Energy
Epot(MMFF94)=98.8246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.291 g/mol  logS: -5.70825  SlogP: 4.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904145  Sterimol/B1: 2.15925  Sterimol/B2: 2.56524  Sterimol/B3: 3.34977
  Sterimol/B4: 9.63986  Sterimol/L: 21.8063 
 
 Surface and Volume Properties
  Accessible surface: 689.011  Positive charged surface: 395.415  Negative charged surface: 293.597  Volume: 358.875
  Hydrophobic surface: 517.763  Hydrophilic surface: 171.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.