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PUBCHEM-ZINC02895769

 MMsINC code: MMs02955737
Type: Neutral
Formula: C21H24BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(NC(=O)CCCCCC)ccc2)c(O)cc1
InChI:   InChI=1/C21H24BrN3O3/c1-2-3-4-5-9-20(27)24-18-8-6-7-15(13-18)21(28)25-23-14-16-12-17(22)10-11-19(16)26/h6-8,10-14,26H,2-5,9H2,1H3,(H,24,27)(H,25,28)/b23-14+

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Potential Energy
Epot(MMFF94)=98.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.345 g/mol  logS: -6.73869  SlogP: 4.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00917174  Sterimol/B1: 2.51225  Sterimol/B2: 2.56613  Sterimol/B3: 3.39164
  Sterimol/B4: 10.1227  Sterimol/L: 23.9446 
 
 Surface and Volume Properties
  Accessible surface: 750.609  Positive charged surface: 450.208  Negative charged surface: 300.401  Volume: 395.125
  Hydrophobic surface: 579.079  Hydrophilic surface: 171.53
 
 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.