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ASINEX-ZINC05027588

 MMsINC code: MMs00439052
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(CC)c1ccc(cc1C)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)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/h6-12,15,21,28H,5,13-14H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.29855  SlogP: 3.62912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147118  Sterimol/B1: 2.56137  Sterimol/B2: 5.00535  Sterimol/B3: 6.16451
  Sterimol/B4: 7.61718  Sterimol/L: 18.1231 
 
 Surface and Volume Properties
  Accessible surface: 702.56  Positive charged surface: 493.659  Negative charged surface: 208.901  Volume: 407.5
  Hydrophobic surface: 564.945  Hydrophilic surface: 137.615
 
 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