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CHEMBLOCK-ZINC01122260

 MMsINC code: MMs00516797
Type: Neutral
Formula: C23H23N3O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NCCc2ccccc2)C1
InChI:   InChI=1/C23H23N3O2/c1-28-19-9-7-17(8-10-19)18-13-21-20(22(27)14-18)15-25-23(26-21)24-12-11-16-5-3-2-4-6-16/h2-10,15,18H,11-14H2,1H3,(H,24,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.79324  SlogP: 4.05244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384212  Sterimol/B1: 2.33285  Sterimol/B2: 3.12247  Sterimol/B3: 4.5619
  Sterimol/B4: 7.38574  Sterimol/L: 22.7597 
 
 Surface and Volume Properties
  Accessible surface: 681.297  Positive charged surface: 465.854  Negative charged surface: 215.443  Volume: 369.375
  Hydrophobic surface: 577.545  Hydrophilic surface: 103.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.