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PUBCHEM-ZINC02543882

 MMsINC code: MMs02897835
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(CC)c1cc(ccc1O)\C=N\NC(=O)CNC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H21N3O4/c1-2-29-20-12-15(10-11-19(20)26)13-24-25-21(27)14-23-22(28)18-9-5-7-16-6-3-4-8-17(16)18/h3-13,26H,2,14H2,1H3,(H,23,28)(H,25,27)/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.60424  SlogP: 2.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0030764  Sterimol/B1: 2.3877  Sterimol/B2: 2.4477  Sterimol/B3: 2.90054
  Sterimol/B4: 7.01416  Sterimol/L: 23.1131 
 
 Surface and Volume Properties
  Accessible surface: 706.686  Positive charged surface: 435.421  Negative charged surface: 259.043  Volume: 369.625
  Hydrophobic surface: 505.582  Hydrophilic surface: 201.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.