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PUBCHEM-ZINC06393349

 MMsINC code: MMs03704256
Type: Neutral
Formula: C22H18N4O3
SMILES:   OCC(NC(=O)c1c2c(ncc1)cccc2)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C22H18N4O3/c27-13-20(22(29)25-15-7-8-18-14(12-15)4-3-10-23-18)26-21(28)17-9-11-24-19-6-2-1-5-16(17)19/h1-12,20,27H,13H2,(H,25,29)(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -4.50198  SlogP: 2.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465145  Sterimol/B1: 2.20636  Sterimol/B2: 4.40516  Sterimol/B3: 5.57977
  Sterimol/B4: 5.71583  Sterimol/L: 19.9642 
 
 Surface and Volume Properties
  Accessible surface: 644.997  Positive charged surface: 401.817  Negative charged surface: 232.924  Volume: 355.875
  Hydrophobic surface: 502.551  Hydrophilic surface: 142.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.