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ASINEX-ZINC00786101

 MMsINC code: MMs00163844
Type: Neutral
Formula: C23H19N3O4
SMILES:   O(CC(OC)=O)c1ccc(cc1)-c1nnc(Nc2cc(O)ccc2)c2c1cccc2
InChI:   InChI=1/C23H19N3O4/c1-29-21(28)14-30-18-11-9-15(10-12-18)22-19-7-2-3-8-20(19)23(26-25-22)24-16-5-4-6-17(27)13-16/h2-13,27H,14H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=151.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -6.4208  SlogP: 4.2978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215398  Sterimol/B1: 2.74523  Sterimol/B2: 3.52832  Sterimol/B3: 4.71597
  Sterimol/B4: 7.32816  Sterimol/L: 21.6676 
 
 Surface and Volume Properties
  Accessible surface: 688.854  Positive charged surface: 408.929  Negative charged surface: 266.143  Volume: 371.125
  Hydrophobic surface: 539.123  Hydrophilic surface: 149.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.