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PUBCHEM-ZINC00476137

 MMsINC code: MMs02688360
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=C(Nc1nc(NC(=O)CC(C)C)ccc1)CC(C)C
InChI:   InChI=1/C15H23N3O2/c1-10(2)8-14(19)17-12-6-5-7-13(16-12)18-15(20)9-11(3)4/h5-7,10-11H,8-9H2,1-4H3,(H2,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -3.63258  SlogP: 3.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676409  Sterimol/B1: 2.23761  Sterimol/B2: 3.06964  Sterimol/B3: 4.79102
  Sterimol/B4: 9.26077  Sterimol/L: 13.6631 
 
 Surface and Volume Properties
  Accessible surface: 545.91  Positive charged surface: 395.708  Negative charged surface: 150.202  Volume: 286
  Hydrophobic surface: 387.37  Hydrophilic surface: 158.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.