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CHEMBLOCK-ZINC04593402

 MMsINC code: MMs00559899
Type: Neutral
Formula: C23H23N3O4
SMILES:   o1c2c(nc1C1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C23H23N3O4/c1-29-17-8-6-16(7-9-17)26-21(27)14-19(23(26)28)25-12-10-15(11-13-25)22-24-18-4-2-3-5-20(18)30-22/h2-9,15,19H,10-14H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.56546  SlogP: 3.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546657  Sterimol/B1: 2.08252  Sterimol/B2: 3.85211  Sterimol/B3: 3.91027
  Sterimol/B4: 8.77973  Sterimol/L: 20.1615 
 
 Surface and Volume Properties
  Accessible surface: 674.959  Positive charged surface: 440.503  Negative charged surface: 234.456  Volume: 381.125
  Hydrophobic surface: 569.52  Hydrophilic surface: 105.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.