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CHEMDIV-ZINC06805301

 MMsINC code: MMs01032519
Type: Neutral
Formula: C21H19N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC=C)c2ccccc2)-c2c1cccc2
InChI:   InChI=1/C21H19N3O2/c1-2-12-23(17-8-4-3-5-9-17)20(25)14-24-21-16(13-22-24)15-26-19-11-7-6-10-18(19)21/h2-11,13H,1,12,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -4.66956  SlogP: 4.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249539  Sterimol/B1: 2.15114  Sterimol/B2: 3.76021  Sterimol/B3: 7.38673
  Sterimol/B4: 7.81731  Sterimol/L: 14.4493 
 
 Surface and Volume Properties
  Accessible surface: 578.143  Positive charged surface: 361.525  Negative charged surface: 216.618  Volume: 336.875
  Hydrophobic surface: 465.606  Hydrophilic surface: 112.537
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.