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CHEMBLOCK-ZINC01438415

 MMsINC code: MMs00525703
Type: Tautomer
Formula: C23H25NO4
SMILES:   OC1=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/h4-12,14-15,20,25,27H,13H2,1-3H3/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.49163  SlogP: 3.8646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22167  Sterimol/B1: 3.08419  Sterimol/B2: 6.15215  Sterimol/B3: 6.80937
  Sterimol/B4: 7.09999  Sterimol/L: 14.4891 
 
 Surface and Volume Properties
  Accessible surface: 658.501  Positive charged surface: 402.038  Negative charged surface: 256.463  Volume: 378.625
  Hydrophobic surface: 459.726  Hydrophilic surface: 198.775
 
 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