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PUBCHEM-ZINC05563605

 MMsINC code: MMs03307910
Type: Neutral
Formula: C22H19N3O3
SMILES:   OC=1N(c2ccc(cc2)C(C)C)C(=O)NC(=O)C=1\C=C/1\c2c(N=C\1)cccc2
InChI:   InChI=1/C22H19N3O3/c1-13(2)14-7-9-16(10-8-14)25-21(27)18(20(26)24-22(25)28)11-15-12-23-19-6-4-3-5-17(15)19/h3-13,27H,1-2H3,(H,24,26,28)/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -6.19715  SlogP: 4.4353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553018  Sterimol/B1: 2.60886  Sterimol/B2: 3.81681  Sterimol/B3: 4.19956
  Sterimol/B4: 7.16383  Sterimol/L: 17.6041 
 
 Surface and Volume Properties
  Accessible surface: 621.256  Positive charged surface: 367.091  Negative charged surface: 254.165  Volume: 353
  Hydrophobic surface: 412.354  Hydrophilic surface: 208.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.