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IBS-ZINC02303479

 MMsINC code: MMs01827951
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C)c1ccc(NC(=O)\C(=C\c2c3c(n(c2)CC(OCC)=O)cccc3)\C#N)cc1
InChI:   InChI=1/C23H21N3O4/c1-3-30-22(27)15-26-14-17(20-6-4-5-7-21(20)26)12-16(13-24)23(28)25-18-8-10-19(29-2)11-9-18/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)=101.118 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: 0.0222286  Sterimol/B1: 2.17857  Sterimol/B2: 2.75435  Sterimol/B3: 3.7737
  Sterimol/B4: 10.5922  Sterimol/L: 21.6841 
 
 Surface and Volume Properties
  Accessible surface: 707.395  Positive charged surface: 431.605  Negative charged surface: 269.858  Volume: 384.5
  Hydrophobic surface: 548.576  Hydrophilic surface: 158.819
 
 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.