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ASINEX-ZINC05007669

 MMsINC code: MMs00434961
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)\C(=C\c1c2c(n(c1)CC(OC)=O)cccc2)\C#N
InChI:   InChI=1/C23H21N3O4/c1-29-19-9-7-16(8-10-19)13-25-23(28)17(12-24)11-18-14-26(15-22(27)30-2)21-6-4-3-5-20(18)21/h3-11,14H,13,15H2,1-2H3,(H,25,28)/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.83415  SlogP: 3.57908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573396  Sterimol/B1: 3.69083  Sterimol/B2: 4.83993  Sterimol/B3: 5.58725
  Sterimol/B4: 6.96711  Sterimol/L: 19.2862 
 
 Surface and Volume Properties
  Accessible surface: 713.831  Positive charged surface: 465.833  Negative charged surface: 243.729  Volume: 387.75
  Hydrophobic surface: 563.256  Hydrophilic surface: 150.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.