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ASINEX-ZINC04881260

 MMsINC code: MMs00392872
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCNc1nc2c(cc1C#N)cccc2C
InChI:   InChI=1/C23H24N4O4/c1-14-6-5-7-15-10-17(13-24)22(27-20(14)15)25-8-9-26-23(28)16-11-18(29-2)21(31-4)19(12-16)30-3/h5-7,10-12H,8-9H2,1-4H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.68415  SlogP: 3.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101637  Sterimol/B1: 2.58154  Sterimol/B2: 3.032  Sterimol/B3: 3.16737
  Sterimol/B4: 9.49705  Sterimol/L: 19.8848 
 
 Surface and Volume Properties
  Accessible surface: 744.488  Positive charged surface: 531.635  Negative charged surface: 207.542  Volume: 402.125
  Hydrophobic surface: 581.651  Hydrophilic surface: 162.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.