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ENAMINE-ZINC02325223

 MMsINC code: MMs01249904
Type: Neutral
Formula: C19H22BrN3O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C(C)C
InChI:   InChI=1/C19H22BrN3O3/c1-13(2)19(25)23-11-9-22(10-12-23)15-6-4-3-5-14(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)=137.382 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: 0.0901413  Sterimol/B1: 3.67332  Sterimol/B2: 4.2808  Sterimol/B3: 5.7395
  Sterimol/B4: 8.44607  Sterimol/L: 15.47 
 
 Surface and Volume Properties
  Accessible surface: 650.336  Positive charged surface: 368.392  Negative charged surface: 281.944  Volume: 360.5
  Hydrophobic surface: 536.28  Hydrophilic surface: 114.056
 
 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.