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CHEMBRIDGE-ZINC04842418

 MMsINC code: MMs00799729
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1c(nnc1-c1cc(NC(=O)C2CCCCC2)ccc1)-c1ccccc1C
InChI:   InChI=1/C22H23N3O2/c1-15-8-5-6-13-19(15)22-25-24-21(27-22)17-11-7-12-18(14-17)23-20(26)16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=93.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -8.5681  SlogP: 5.23082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247107  Sterimol/B1: 2.28793  Sterimol/B2: 3.58077  Sterimol/B3: 3.86761
  Sterimol/B4: 9.37067  Sterimol/L: 19.6331 
 
 Surface and Volume Properties
  Accessible surface: 654.521  Positive charged surface: 415.592  Negative charged surface: 238.929  Volume: 357.25
  Hydrophobic surface: 570.956  Hydrophilic surface: 83.565
 
 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.