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CHEMDIV-ZINC05028633

 MMsINC code: MMs00980109
Type: Neutral
Formula: C24H19N3O
SMILES:   O(C)c1ccc(cc1)CN1C=C2C(=NN=C2c2ccccc2)c2c1cccc2
InChI:   InChI=1/C24H19N3O/c1-28-19-13-11-17(12-14-19)15-27-16-21-23(18-7-3-2-4-8-18)25-26-24(21)20-9-5-6-10-22(20)27/h2-14,16H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -6.41603  SlogP: 5.0727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989225  Sterimol/B1: 2.04677  Sterimol/B2: 2.08875  Sterimol/B3: 5.46736
  Sterimol/B4: 11.576  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 623.548  Positive charged surface: 363.74  Negative charged surface: 259.808  Volume: 359.375
  Hydrophobic surface: 544.796  Hydrophilic surface: 78.752
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.