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PUBCHEM-ZINC06931107

 MMsINC code: MMs03905528
Type: Neutral
Formula: C20H24N2O4
SMILES:   O=C1N(C(C)(C)C)C(=O)C2C1C(NC2\C=C\c1ccccc1)(C(O)=O)C
InChI:   InChI=1/C20H24N2O4/c1-19(2,3)22-16(23)14-13(11-10-12-8-6-5-7-9-12)21-20(4,18(25)26)15(14)17(22)24/h5-11,13-15,21H,1-4H3,(H,25,26)/b11-10+/t13-,14+,15+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.20041  SlogP: 1.9146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193296  Sterimol/B1: 2.30408  Sterimol/B2: 3.18612  Sterimol/B3: 5.60048
  Sterimol/B4: 8.83388  Sterimol/L: 13.9777 
 
 Surface and Volume Properties
  Accessible surface: 594.15  Positive charged surface: 355.906  Negative charged surface: 238.244  Volume: 342.5
  Hydrophobic surface: 394.701  Hydrophilic surface: 199.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03905529
PUBCHEM-ZINC06931107