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PUBCHEM-ZINC06824462

 MMsINC code: MMs03868901
Type: Neutral
Formula: C20H26N2O4
SMILES:   O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C20H26N2O4/c1-14-7-5-6-10-16(14)21-19(24)17-11-12-18(23)22(17)20(25)26-13-15-8-3-2-4-9-15/h2-4,8-9,14,16-17H,5-7,10-13H2,1H3,(H,21,24)/t14-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.96716  SlogP: 3.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770338  Sterimol/B1: 2.09525  Sterimol/B2: 2.24084  Sterimol/B3: 5.50979
  Sterimol/B4: 8.16031  Sterimol/L: 18.4598 
 
 Surface and Volume Properties
  Accessible surface: 634.217  Positive charged surface: 423.64  Negative charged surface: 210.577  Volume: 349.875
  Hydrophobic surface: 532.69  Hydrophilic surface: 101.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.