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PUBCHEM-ZINC05886988

 MMsINC code: MMs03429464
Type: Neutral
Formula: C18H24N2O2
SMILES:   O=C1NC(C)=C(C=C1CCC1=CC(CC)=C(NC1=O)C)CC
InChI:   InChI=1/C18H24N2O2/c1-5-13-9-15(17(21)19-11(13)3)7-8-16-10-14(6-2)12(4)20-18(16)22/h9-10H,5-8H2,1-4H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.24982  SlogP: 3.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358092  Sterimol/B1: 2.18791  Sterimol/B2: 2.41677  Sterimol/B3: 4.08449
  Sterimol/B4: 7.06674  Sterimol/L: 16.0475 
 
 Surface and Volume Properties
  Accessible surface: 574.397  Positive charged surface: 366.7  Negative charged surface: 207.697  Volume: 308.75
  Hydrophobic surface: 410.845  Hydrophilic surface: 163.552
 
 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.