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IBS-ZINC05452045

MMsINC code: MMs01948796

Type: Neutral
Formula: C17H22BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)NCC3N(CCC3)CC)c2C)cc1
InChI:   InChI=1/C17H22BrN3O/c1-3-21-8-4-5-13(21)10-19-17(22)16-11(2)14-9-12(18)6-7-15(14)20-16/h6-7,9,13,20H,3-5,8,10H2,1-2H3,(H,19,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.287 g/mol  logS: -4.00217  SlogP: 3.45292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367871  Sterimol/B1: 2.68675  Sterimol/B2: 3.10742  Sterimol/B3: 4.09748
  Sterimol/B4: 6.18735  Sterimol/L: 18.6574 
 
 Surface and Volume Properties
  Accessible surface: 602.814  Positive charged surface: 358.417  Negative charged surface: 239.352  Volume: 323.625
  Hydrophobic surface: 523.756  Hydrophilic surface: 79.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01948797
IBS-ZINC05452045