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CHEMBLOCK-ZINC01438415

 MMsINC code: MMs00525704
Type: Tautomer
Formula: C23H25NO4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CC(O)C)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25NO4/c1-14(2)16-9-11-17(12-10-16)20-19(21(26)18-7-5-4-6-8-18)22(27)23(28)24(20)13-15(3)25/h4-12,14-15,20,25-26H,13H2,1-3H3/b21-19+/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.49163  SlogP: 3.708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149276  Sterimol/B1: 3.64635  Sterimol/B2: 3.97814  Sterimol/B3: 4.47762
  Sterimol/B4: 9.99605  Sterimol/L: 15.5397 
 
 Surface and Volume Properties
  Accessible surface: 654.25  Positive charged surface: 415.197  Negative charged surface: 239.052  Volume: 375.75
  Hydrophobic surface: 464.204  Hydrophilic surface: 190.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00525702
CHEMBLOCK-ZINC01438415