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PUBCHEM-ZINC03715973

 MMsINC code: MMs03055273
Type: Neutral
Formula: C14H19N3O
SMILES:   O(CC)c1c(C)c(C)c(cc1C)-c1[nH]nc(N)c1
InChI:   InChI=1/C14H19N3O/c1-5-18-14-8(2)6-11(9(3)10(14)4)12-7-13(15)17-16-12/h6-7H,5H2,1-4H3,(H3,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -3.42069  SlogP: 2.98286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502043  Sterimol/B1: 2.44801  Sterimol/B2: 3.76308  Sterimol/B3: 4.53122
  Sterimol/B4: 5.04993  Sterimol/L: 15.291 
 
 Surface and Volume Properties
  Accessible surface: 487.022  Positive charged surface: 323.692  Negative charged surface: 163.331  Volume: 254.25
  Hydrophobic surface: 328.311  Hydrophilic surface: 158.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.