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ASINEX-ZINC04870143

 MMsINC code: MMs00390337
Type: Tautomer
Formula: C23H26N2O4
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C23H26N2O4/c1-15-14-17(29-4)10-11-18(15)21(26)19-20(16-8-6-5-7-9-16)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,20,26H,12-13H2,1-4H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.28479  SlogP: 3.08242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156097  Sterimol/B1: 2.14837  Sterimol/B2: 3.4625  Sterimol/B3: 6.92403
  Sterimol/B4: 8.06791  Sterimol/L: 18.2888 
 
 Surface and Volume Properties
  Accessible surface: 670.416  Positive charged surface: 469.804  Negative charged surface: 200.613  Volume: 389
  Hydrophobic surface: 575.794  Hydrophilic surface: 94.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00390333
ASINEX-ZINC04870143