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IBS-ZINC02228594

 MMsINC code: MMs01809485
Type: Neutral
Formula: C15H19N3O2
SMILES:   O1CCn2c(nc3cc(NC(=O)CCCC)ccc23)C1
InChI:   InChI=1/C15H19N3O2/c1-2-3-4-15(19)16-11-5-6-13-12(9-11)17-14-10-20-8-7-18(13)14/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -3.23711  SlogP: 3.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188792  Sterimol/B1: 2.60846  Sterimol/B2: 3.27818  Sterimol/B3: 3.33462
  Sterimol/B4: 5.99508  Sterimol/L: 18.2167 
 
 Surface and Volume Properties
  Accessible surface: 533.067  Positive charged surface: 399.552  Negative charged surface: 133.516  Volume: 267.75
  Hydrophobic surface: 410.779  Hydrophilic surface: 122.288
 
 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.