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ASINEX-ZINC00857252

 MMsINC code: MMs00195740
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(C)c1cc(ccc1O)\C=N\c1n(nc(C)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H21N3O2/c1-17-23(19-9-5-3-6-10-19)24(27(26-17)20-11-7-4-8-12-20)25-16-18-13-14-21(28)22(15-18)29-2/h3-16,28H,1-2H3/b25-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.20299  SlogP: 5.31252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1595  Sterimol/B1: 3.21691  Sterimol/B2: 5.86199  Sterimol/B3: 6.97019
  Sterimol/B4: 7.89518  Sterimol/L: 14.8507 
 
 Surface and Volume Properties
  Accessible surface: 671.196  Positive charged surface: 410.019  Negative charged surface: 261.177  Volume: 379.5
  Hydrophobic surface: 599.113  Hydrophilic surface: 72.083
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.