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CHEMBRIDGE-ZINC00623978

 MMsINC code: MMs00636602
Type: Neutral
Formula: C19H21BrClN3O3
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)C(C)C)cc1
InChI:   InChI=1/C19H21BrClN3O3/c1-12(2)19(26)24-9-7-23(8-10-24)15-4-3-13(11-14(15)21)22-18(25)16-5-6-17(20)27-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.752 g/mol  logS: -5.79611  SlogP: 4.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471221  Sterimol/B1: 3.35714  Sterimol/B2: 3.54051  Sterimol/B3: 4.16802
  Sterimol/B4: 5.46615  Sterimol/L: 21.2917 
 
 Surface and Volume Properties
  Accessible surface: 682.064  Positive charged surface: 360.327  Negative charged surface: 321.737  Volume: 376
  Hydrophobic surface: 555.449  Hydrophilic surface: 126.615
 
 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.