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ASINEX-ZINC00871182

 MMsINC code: MMs00201858
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(CC)c1ccc(NC(=O)\C(=C/c2c3c(n(c2)CC(OC)=O)cccc3)\C#N)cc1
InChI:   InChI=1/C23H21N3O4/c1-3-30-19-10-8-18(9-11-19)25-23(28)16(13-24)12-17-14-26(15-22(27)29-2)21-7-5-4-6-20(17)21/h4-12,14H,3,15H2,1-2H3,(H,25,28)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.21732  SlogP: 4.02508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209607  Sterimol/B1: 3.31539  Sterimol/B2: 3.34466  Sterimol/B3: 5.88712
  Sterimol/B4: 5.90683  Sterimol/L: 21.3209 
 
 Surface and Volume Properties
  Accessible surface: 717.334  Positive charged surface: 441.562  Negative charged surface: 270.898  Volume: 387.75
  Hydrophobic surface: 552.037  Hydrophilic surface: 165.297
 
 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.