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CHEMBLOCK-ZINC03094770

 MMsINC code: MMs00536271
Type: Neutral
Formula: C25H21N3O
SMILES:   O(CC=C)c1ccccc1\C=N\c1n(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H21N3O/c1-2-17-29-24-16-10-9-13-21(24)19-26-25-18-23(20-11-5-3-6-12-20)27-28(25)22-14-7-4-8-15-22/h2-16,18-19H,1,17H2/b26-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -6.71658  SlogP: 5.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359573  Sterimol/B1: 2.11866  Sterimol/B2: 3.22443  Sterimol/B3: 4.11795
  Sterimol/B4: 11.7076  Sterimol/L: 15.5768 
 
 Surface and Volume Properties
  Accessible surface: 704.253  Positive charged surface: 378.564  Negative charged surface: 325.689  Volume: 386.75
  Hydrophobic surface: 608.312  Hydrophilic surface: 95.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.