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ASINEX-ZINC05027588

 MMsINC code: MMs00439055
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(CC)c1ccc(cc1C)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-11-18(15-16(19)2)22(27)20-21(17-9-7-6-8-10-17)26(14-13-25(3)4)24(29)23(20)28/h6-12,15,21,27H,5,13-14H2,1-4H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.29855  SlogP: 3.47252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649554  Sterimol/B1: 3.51829  Sterimol/B2: 3.57938  Sterimol/B3: 4.41574
  Sterimol/B4: 6.97899  Sterimol/L: 19.2997 
 
 Surface and Volume Properties
  Accessible surface: 694.713  Positive charged surface: 485.725  Negative charged surface: 208.988  Volume: 404.25
  Hydrophobic surface: 580.181  Hydrophilic surface: 114.532
 
 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:


MMs00439051
ASINEX-ZINC05027588