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CHEMDIV-ZINC02291648

 MMsINC code: MMs00873149
Type: Neutral
Formula: C24H22N4O2
SMILES:   OCCNC(=O)c1ccc(cc1)-c1nnc(Nc2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C24H22N4O2/c1-16-6-12-19(13-7-16)26-23-21-5-3-2-4-20(21)22(27-28-23)17-8-10-18(11-9-17)24(30)25-14-15-29/h2-13,29H,14-15H2,1H3,(H,25,30)(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -6.74171  SlogP: 4.07092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237506  Sterimol/B1: 2.12951  Sterimol/B2: 3.04479  Sterimol/B3: 3.74259
  Sterimol/B4: 10.7451  Sterimol/L: 20.2895 
 
 Surface and Volume Properties
  Accessible surface: 700.142  Positive charged surface: 413.374  Negative charged surface: 273.791  Volume: 387
  Hydrophobic surface: 566.335  Hydrophilic surface: 133.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.