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IBS-ZINC05561611

 MMsINC code: MMs01956015
Type: Neutral
Formula: C20H19N3O3
SMILES:   o1nc(nc1-c1ccccc1C(=O)N1CCOCC1)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N3O3/c1-14-6-8-15(9-7-14)18-21-19(26-22-18)16-4-2-3-5-17(16)20(24)23-10-12-25-13-11-23/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -6.84311  SlogP: 3.18442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042927  Sterimol/B1: 3.65185  Sterimol/B2: 4.12816  Sterimol/B3: 5.23659
  Sterimol/B4: 6.89333  Sterimol/L: 16.5285 
 
 Surface and Volume Properties
  Accessible surface: 602.053  Positive charged surface: 390.988  Negative charged surface: 211.066  Volume: 331.25
  Hydrophobic surface: 521.168  Hydrophilic surface: 80.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.