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CHEMDIV-ZINC06839376

 MMsINC code: MMs01045313
Type: Neutral
Formula: C15H20N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)NCCC(C)C
InChI:   InChI=1/C15H20N2O2/c1-10(2)6-7-16-15(18)9-13-12-8-11(3)4-5-14(12)19-17-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -4.27177  SlogP: 2.84099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557682  Sterimol/B1: 1.99171  Sterimol/B2: 3.44936  Sterimol/B3: 3.53925
  Sterimol/B4: 7.4139  Sterimol/L: 16.2172 
 
 Surface and Volume Properties
  Accessible surface: 539.87  Positive charged surface: 347.011  Negative charged surface: 188.92  Volume: 268.125
  Hydrophobic surface: 428.37  Hydrophilic surface: 111.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.