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CHEMDIV-ZINC04766534

 MMsINC code: MMs00951728
Type: Neutral
Formula: C25H29BrClN5O3
SMILES:   Brc1cc2c(NC(=O)N(CCCC(=O)NCCCN3CCN(CC3)c3cc(Cl)ccc3)C2=O)cc1
InChI:   InChI=1/C25H29BrClN5O3/c26-18-7-8-22-21(16-18)24(34)32(25(35)29-22)11-2-6-23(33)28-9-3-10-30-12-14-31(15-13-30)20-5-1-4-19(27)17-20/h1,4-5,7-8,16-17H,2-3,6,9-15H2,(H,28,33)(H,29,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.896 g/mol  logS: -5.8831  SlogP: 4.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196359  Sterimol/B1: 2.66904  Sterimol/B2: 3.36326  Sterimol/B3: 3.92688
  Sterimol/B4: 7.00256  Sterimol/L: 27.2203 
 
 Surface and Volume Properties
  Accessible surface: 852.665  Positive charged surface: 497.267  Negative charged surface: 355.398  Volume: 482.375
  Hydrophobic surface: 697.77  Hydrophilic surface: 154.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00951729
CHEMDIV-ZINC04766534