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ASINEX-ZINC02966048

 MMsINC code: MMs00282329
Type: Neutral
Formula: C22H18N4O4
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(=O)N)cccc2
InChI:   InChI=1/C22H18N4O4/c23-19(27)13-25-12-15(16-8-4-5-9-18(16)25)10-17-20(28)24-22(30)26(21(17)29)11-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H2,23,27)(H,24,28,30)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -4.93548  SlogP: 2.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548469  Sterimol/B1: 2.90452  Sterimol/B2: 4.52458  Sterimol/B3: 4.79169
  Sterimol/B4: 5.99147  Sterimol/L: 17.5159 
 
 Surface and Volume Properties
  Accessible surface: 653.143  Positive charged surface: 380.308  Negative charged surface: 267.714  Volume: 363.5
  Hydrophobic surface: 426.827  Hydrophilic surface: 226.316
 
 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.