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PUBCHEM-ZINC02303480

 MMsINC code: MMs02885094
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)=103.753 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: 0.205085  Sterimol/B1: 2.1237  Sterimol/B2: 4.56742  Sterimol/B3: 6.13555
  Sterimol/B4: 10.2844  Sterimol/L: 15.9491 
 
 Surface and Volume Properties
  Accessible surface: 714.119  Positive charged surface: 454.478  Negative charged surface: 255.686  Volume: 388.25
  Hydrophobic surface: 552.252  Hydrophilic surface: 161.867
 
 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.