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CHEMDIV-ZINC02926088

MMsINC code: MMs00892399

Type: Neutral
Formula: C19H21N3O2
SMILES:   O(CC)c1ccccc1-n1c2c(nc1)cc(cc2)C(=O)NCCC
InChI:   InChI=1/C19H21N3O2/c1-3-11-20-19(23)14-9-10-16-15(12-14)21-13-22(16)17-7-5-6-8-18(17)24-4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.57515  SlogP: 3.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919738  Sterimol/B1: 3.19252  Sterimol/B2: 4.96057  Sterimol/B3: 4.96966
  Sterimol/B4: 5.44497  Sterimol/L: 17.1421 
 
 Surface and Volume Properties
  Accessible surface: 613.028  Positive charged surface: 408.264  Negative charged surface: 204.764  Volume: 324.125
  Hydrophobic surface: 493.703  Hydrophilic surface: 119.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.