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PUBCHEM-ZINC06425252

 MMsINC code: MMs03724783
Type: Neutral
Formula: C18H24N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(Cc2cc(cc(c2)C)C)=C1CC
InChI:   InChI=1/C18H24N2O4/c1-4-15-16(10-14-8-12(2)7-13(3)9-14)20(11-24-6-5-21)18(23)19-17(15)22/h7-9,21H,4-6,10-11H2,1-3H3,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -3.56084  SlogP: 2.02821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195278  Sterimol/B1: 2.13193  Sterimol/B2: 2.32694  Sterimol/B3: 6.23899
  Sterimol/B4: 9.22068  Sterimol/L: 14.7014 
 
 Surface and Volume Properties
  Accessible surface: 580.064  Positive charged surface: 384.326  Negative charged surface: 195.737  Volume: 323.5
  Hydrophobic surface: 386.013  Hydrophilic surface: 194.051
 
 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.