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CHEMDIV-ZINC05083317

 MMsINC code: MMs00988520
Type: Neutral
Formula: C22H21N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC=C)c2ccccc2)-c2cc(ccc12)C
InChI:   InChI=1/C22H21N3O2/c1-3-11-24(18-7-5-4-6-8-18)21(26)14-25-22-17(13-23-25)15-27-20-10-9-16(2)12-19(20)22/h3-10,12-13H,1,11,14-15H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -5.14348  SlogP: 4.50292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20761  Sterimol/B1: 2.42736  Sterimol/B2: 3.61628  Sterimol/B3: 5.76759
  Sterimol/B4: 9.29787  Sterimol/L: 13.833 
 
 Surface and Volume Properties
  Accessible surface: 610.991  Positive charged surface: 377.652  Negative charged surface: 233.338  Volume: 356.125
  Hydrophobic surface: 497.103  Hydrophilic surface: 113.888
 
 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.