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PUBCHEM-ZINC01468079

 MMsINC code: MMs02810284
Type: Neutral
Formula: C22H20N2O3
SMILES:   O(C(=O)c1ccccc1)c1ccccc1\C=C/1\N2C(=NC\1=O)CCCCC2
InChI:   InChI=1/C22H20N2O3/c25-21-18(24-14-8-2-5-13-20(24)23-21)15-17-11-6-7-12-19(17)27-22(26)16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15H,2,5,8,13-14H2/b18-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -5.37744  SlogP: 4.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104764  Sterimol/B1: 2.44942  Sterimol/B2: 3.57061  Sterimol/B3: 3.74965
  Sterimol/B4: 10.8071  Sterimol/L: 14.5346 
 
 Surface and Volume Properties
  Accessible surface: 617.154  Positive charged surface: 375.195  Negative charged surface: 241.959  Volume: 347.375
  Hydrophobic surface: 535.037  Hydrophilic surface: 82.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.