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CHEMDIV-ZINC04766546

 MMsINC code: MMs00951751
Type: Neutral
Formula: C22H22BrClN4O3
SMILES:   Brc1cc2c(NC(=O)N(CCCC(=O)N3CCN(CC3)c3cc(Cl)ccc3)C2=O)cc1
InChI:   InChI=1/C22H22BrClN4O3/c23-15-6-7-19-18(13-15)21(30)28(22(31)25-19)8-2-5-20(29)27-11-9-26(10-12-27)17-4-1-3-16(24)14-17/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.8 g/mol  logS: -5.67745  SlogP: 4.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468929  Sterimol/B1: 2.34081  Sterimol/B2: 4.96211  Sterimol/B3: 5.73709
  Sterimol/B4: 5.779  Sterimol/L: 21.4996 
 
 Surface and Volume Properties
  Accessible surface: 735.21  Positive charged surface: 387.491  Negative charged surface: 347.718  Volume: 415.875
  Hydrophobic surface: 599.405  Hydrophilic surface: 135.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.