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CHEMDIV-ZINC04791704

 MMsINC code: MMs00956336
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9402 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: 0.0458808  Sterimol/B1: 2.04827  Sterimol/B2: 4.42881  Sterimol/B3: 5.28319
  Sterimol/B4: 8.97253  Sterimol/L: 20.7164 
 
 Surface and Volume Properties
  Accessible surface: 728.48  Positive charged surface: 450.222  Negative charged surface: 278.258  Volume: 391
  Hydrophobic surface: 548.453  Hydrophilic surface: 180.027
 
 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.