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CHEMBRIDGE-ZINC00724998

 MMsINC code: MMs00642390
Type: Neutral
Formula: C19H22BrN3O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C(C)C)cc1
InChI:   InChI=1/C19H22BrN3O3/c1-13(2)19(25)23-11-9-22(10-12-23)15-5-3-14(4-6-15)21-18(24)16-7-8-17(20)26-16/h3-8,13H,9-12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.307 g/mol  logS: -5.06182  SlogP: 3.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383837  Sterimol/B1: 3.37587  Sterimol/B2: 4.11983  Sterimol/B3: 4.20397
  Sterimol/B4: 4.54136  Sterimol/L: 21.2538 
 
 Surface and Volume Properties
  Accessible surface: 656.118  Positive charged surface: 374.818  Negative charged surface: 281.301  Volume: 359.5
  Hydrophobic surface: 529.609  Hydrophilic surface: 126.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.