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CHEMDIV-ZINC01090465

 MMsINC code: MMs00862569
Type: Neutral
Formula: C20H28N2O4
SMILES:   OC1CC(N(C1)C(OCc1ccccc1)=O)C(=O)NC1CCCCCC1
InChI:   InChI=1/C20H28N2O4/c23-17-12-18(19(24)21-16-10-6-1-2-7-11-16)22(13-17)20(25)26-14-15-8-4-3-5-9-15/h3-5,8-9,16-18,23H,1-2,6-7,10-14H2,(H,21,24)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -3.80884  SlogP: 2.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781523  Sterimol/B1: 2.71062  Sterimol/B2: 3.69677  Sterimol/B3: 4.1724
  Sterimol/B4: 8.33187  Sterimol/L: 18.217 
 
 Surface and Volume Properties
  Accessible surface: 657.742  Positive charged surface: 469.583  Negative charged surface: 188.158  Volume: 354.875
  Hydrophobic surface: 554.162  Hydrophilic surface: 103.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.