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CHEMDIV-ZINC06770970

 MMsINC code: MMs01019158
Type: Neutral
Formula: C19H21N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N1CC(CC(C1)C)C)cccc2
InChI:   InChI=1/C19H21N3O3/c1-12-7-13(2)10-21(9-12)17(23)11-22-18-14-5-3-4-6-16(14)25-19(24)15(18)8-20-22/h3-6,8,12-13H,7,9-11H2,1-2H3/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.21468  SlogP: 2.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150675  Sterimol/B1: 2.31935  Sterimol/B2: 5.34275  Sterimol/B3: 5.84342
  Sterimol/B4: 7.39987  Sterimol/L: 14.713 
 
 Surface and Volume Properties
  Accessible surface: 573.001  Positive charged surface: 375.517  Negative charged surface: 197.484  Volume: 322.75
  Hydrophobic surface: 424.476  Hydrophilic surface: 148.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.