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CHEMBLOCK-ZINC04727070

 MMsINC code: MMs00574227
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CC(O)Cn1nc(C)c(C(=O)C)c1C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-15-22(17(3)25)16(2)24(23-15)13-20(26)14-27-21-11-9-19(10-12-21)18-7-5-4-6-8-18/h4-12,20,26H,13-14H2,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=110.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.72254  SlogP: 4.07584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046029  Sterimol/B1: 2.43917  Sterimol/B2: 3.40466  Sterimol/B3: 4.55105
  Sterimol/B4: 6.60958  Sterimol/L: 21.3471 
 
 Surface and Volume Properties
  Accessible surface: 674.511  Positive charged surface: 378.558  Negative charged surface: 284.056  Volume: 367.625
  Hydrophobic surface: 586.951  Hydrophilic surface: 87.56
 
 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.