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ASINEX-ZINC00813575

 MMsINC code: MMs00177018
Type: Tautomer
Formula: C24H24N2O5
SMILES:   O(C)c1ccc(OC)cc1C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(\
O)/C
InChI:   InChI=1/C24H24N2O5/c1-14(27)21-22(18-12-16(30-2)8-9-20(18)31-3)26(24(29)23(21)28)11-10-15-13-25-19-7-5-4-6-17(15)19/h4-9,12-13,22,25,27H,10-11H2,1-3H3/b21-14+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -4.32209  SlogP: 3.80767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134685  Sterimol/B1: 2.35422  Sterimol/B2: 3.25391  Sterimol/B3: 5.32485
  Sterimol/B4: 8.61986  Sterimol/L: 16.7302 
 
 Surface and Volume Properties
  Accessible surface: 653.607  Positive charged surface: 415.799  Negative charged surface: 233.527  Volume: 394.375
  Hydrophobic surface: 504.858  Hydrophilic surface: 148.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00177015
ASINEX-ZINC00813575