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CHEMDIV-ZINC06738017

 MMsINC code: MMs01006300
Type: Neutral
Formula: C19H19N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N(C)C
InChI:   InChI=1/C19H19N3O3/c1-22(2)14-10-13(20-8-9-24-3)15-16-17(14)21-25-19(16)12-7-5-4-6-11(12)18(15)23/h4-7,10,20H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.56691  SlogP: 3.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566936  Sterimol/B1: 2.3539  Sterimol/B2: 2.42745  Sterimol/B3: 4.7856
  Sterimol/B4: 10.3977  Sterimol/L: 14.6252 
 
 Surface and Volume Properties
  Accessible surface: 589.349  Positive charged surface: 434.36  Negative charged surface: 149.454  Volume: 317.125
  Hydrophobic surface: 507.416  Hydrophilic surface: 81.933
 
 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.