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ASINEX-ZINC05007026

 MMsINC code: MMs00434433
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)=108.168 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: 0.179048  Sterimol/B1: 3.70616  Sterimol/B2: 4.46988  Sterimol/B3: 6.15336
  Sterimol/B4: 9.95606  Sterimol/L: 16.1468 
 
 Surface and Volume Properties
  Accessible surface: 717.813  Positive charged surface: 453.018  Negative charged surface: 259.092  Volume: 385.5
  Hydrophobic surface: 553.492  Hydrophilic surface: 164.321
 
 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.