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PUBCHEM-ZINC00627834

 MMsINC code: MMs02715671
Type: Neutral
Formula: C19H18BrN3O
SMILES:   Brc1cc(C2n3nc(cc3-c3cc(ccc3N2)C)C)c(OC)cc1
InChI:   InChI=1/C19H18BrN3O/c1-11-4-6-16-14(8-11)17-9-12(2)22-23(17)19(21-16)15-10-13(20)5-7-18(15)24-3/h4-10,19,21H,1-3H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.277 g/mol  logS: -5.63212  SlogP: 5.00594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135392  Sterimol/B1: 3.19168  Sterimol/B2: 5.04433  Sterimol/B3: 6.38691
  Sterimol/B4: 6.69807  Sterimol/L: 14.5399 
 
 Surface and Volume Properties
  Accessible surface: 587.202  Positive charged surface: 344.17  Negative charged surface: 243.033  Volume: 332.5
  Hydrophobic surface: 547.664  Hydrophilic surface: 39.538
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.