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CHEMDIV-ZINC06797515

 MMsINC code: MMs01026011
Type: Neutral
Formula: C22H20N4O3
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H20N4O3/c1-15(27)16-6-2-7-17(14-16)24-20(28)10-5-13-26-21-18(8-3-11-23-21)25-12-4-9-19(25)22(26)29/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -3.3629  SlogP: 3.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787049  Sterimol/B1: 2.58621  Sterimol/B2: 3.37819  Sterimol/B3: 5.4353
  Sterimol/B4: 7.7095  Sterimol/L: 17.6535 
 
 Surface and Volume Properties
  Accessible surface: 672.9  Positive charged surface: 397.735  Negative charged surface: 275.165  Volume: 365.375
  Hydrophobic surface: 517.566  Hydrophilic surface: 155.334
 
 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.