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PUBCHEM-ZINC01412789

 MMsINC code: MMs02802696
Type: Neutral
Formula: C20H26N2O4
SMILES:   O1c2cc(ccc2OC1)C1N(C(CC)(C(=O)NC2CCCC2)C)C(=O)C1
InChI:   InChI=1/C20H26N2O4/c1-3-20(2,19(24)21-14-6-4-5-7-14)22-15(11-18(22)23)13-8-9-16-17(10-13)26-12-25-16/h8-10,14-15H,3-7,11-12H2,1-2H3,(H,21,24)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.39556  SlogP: 3.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124693  Sterimol/B1: 2.48559  Sterimol/B2: 4.39232  Sterimol/B3: 4.41496
  Sterimol/B4: 7.36827  Sterimol/L: 16.9053 
 
 Surface and Volume Properties
  Accessible surface: 587.561  Positive charged surface: 370.654  Negative charged surface: 173.207  Volume: 347.875
  Hydrophobic surface: 459.337  Hydrophilic surface: 128.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.