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CHEMDIV-ZINC04791701

 MMsINC code: MMs00956333
Type: Neutral
Formula: C20H28BrN3O3
SMILES:   Brc1cc2c(NC(=O)N(CCCC(=O)NCC(CCCC)CC)C2=O)cc1
InChI:   InChI=1/C20H28BrN3O3/c1-3-5-7-14(4-2)13-22-18(25)8-6-11-24-19(26)16-12-15(21)9-10-17(16)23-20(24)27/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,22,25)(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.366 g/mol  logS: -5.97019  SlogP: 4.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318666  Sterimol/B1: 3.23956  Sterimol/B2: 3.84724  Sterimol/B3: 4.64647
  Sterimol/B4: 5.57396  Sterimol/L: 22.9333 
 
 Surface and Volume Properties
  Accessible surface: 712.256  Positive charged surface: 431.204  Negative charged surface: 281.052  Volume: 390.5
  Hydrophobic surface: 538.151  Hydrophilic surface: 174.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.