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PUBCHEM-ZINC06424996

 MMsINC code: MMs03724592
Type: Neutral
Formula: C18H22N2O4
SMILES:   O1C(CCC1N1C(Cc2ccccc2)=C(CC)C(=O)NC1=O)CO
InChI:   InChI=1/C18H22N2O4/c1-2-14-15(10-12-6-4-3-5-7-12)20(18(23)19-17(14)22)16-9-8-13(11-21)24-16/h3-7,13,16,21H,2,8-11H2,1H3,(H,19,22,23)/t13-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.34061  SlogP: 1.94237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14722  Sterimol/B1: 2.45212  Sterimol/B2: 2.49377  Sterimol/B3: 4.99514
  Sterimol/B4: 9.12822  Sterimol/L: 13.2322 
 
 Surface and Volume Properties
  Accessible surface: 542.497  Positive charged surface: 352.69  Negative charged surface: 189.807  Volume: 311.5
  Hydrophobic surface: 365.041  Hydrophilic surface: 177.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.