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ASINEX-ZINC04309502

 MMsINC code: MMs00323891
Type: Tautomer
Formula: C24H27FN2O3
SMILES:   Fc1ccc(cc1)C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C24H27FN2O3/c1-4-26(5-2)14-15-27-21(17-10-12-19(25)13-11-17)20(23(29)24(27)30)22(28)18-8-6-16(3)7-9-18/h6-13,21,28H,4-5,14-15H2,1-3H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.18381  SlogP: 3.99312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132926  Sterimol/B1: 2.29115  Sterimol/B2: 4.50941  Sterimol/B3: 4.64842
  Sterimol/B4: 8.87178  Sterimol/L: 16.6184 
 
 Surface and Volume Properties
  Accessible surface: 640.115  Positive charged surface: 405.713  Negative charged surface: 234.402  Volume: 399.25
  Hydrophobic surface: 485.971  Hydrophilic surface: 154.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00323888
ASINEX-ZINC04309502