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PUBCHEM-ZINC05847529

 MMsINC code: MMs03414624
Type: Neutral
Formula: C15H19N3O2
SMILES:   O(C)c1cnccc1CNC1=CC(CC)=C(NC1=O)C
InChI:   InChI=1/C15H19N3O2/c1-4-11-7-13(15(19)18-10(11)2)17-8-12-5-6-16-9-14(12)20-3/h5-7,9,17H,4,8H2,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -1.9213  SlogP: 2.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099995  Sterimol/B1: 2.41307  Sterimol/B2: 3.0974  Sterimol/B3: 4.22658
  Sterimol/B4: 6.26326  Sterimol/L: 14.2466 
 
 Surface and Volume Properties
  Accessible surface: 524.047  Positive charged surface: 394.804  Negative charged surface: 129.243  Volume: 271.875
  Hydrophobic surface: 409.427  Hydrophilic surface: 114.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.