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ASINEX-ZINC04869788

 MMsINC code: MMs00390325
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-15-13-17(30-4)8-9-18(15)21(27)19-20(16-7-5-10-24-14-16)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,27H,6,11-12H2,1-4H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.22842  SlogP: 2.86752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124567  Sterimol/B1: 2.51636  Sterimol/B2: 3.81323  Sterimol/B3: 5.79952
  Sterimol/B4: 7.50927  Sterimol/L: 16.2659 
 
 Surface and Volume Properties
  Accessible surface: 633.057  Positive charged surface: 474.451  Negative charged surface: 158.605  Volume: 397.75
  Hydrophobic surface: 495.2  Hydrophilic surface: 137.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00390324
ASINEX-ZINC04869788