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IBS-ZINC00476093

 MMsINC code: MMs01736444
Type: Neutral
Formula: C15H17N3O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1nccnc1
InChI:   InChI=1/C15H17N3O3/c1-20-13-4-3-11(9-14(13)21-2)5-6-18-15(19)12-10-16-7-8-17-12/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -1.09778  SlogP: 1.46627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510194  Sterimol/B1: 2.24033  Sterimol/B2: 3.59686  Sterimol/B3: 4.02944
  Sterimol/B4: 7.27555  Sterimol/L: 18.3761 
 
 Surface and Volume Properties
  Accessible surface: 555.711  Positive charged surface: 444.905  Negative charged surface: 110.806  Volume: 274.75
  Hydrophobic surface: 454.72  Hydrophilic surface: 100.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.