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PUBCHEM-ZINC04212539

 MMsINC code: MMs03101551
Type: Neutral
Formula: C21H31N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CCN(CC1)CC(=O)NC(C)C
InChI:   InChI=1/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.495 g/mol  logS: -2.9557  SlogP: 1.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262168  Sterimol/B1: 2.27816  Sterimol/B2: 4.38147  Sterimol/B3: 4.78941
  Sterimol/B4: 7.11742  Sterimol/L: 20.5735 
 
 Surface and Volume Properties
  Accessible surface: 741.165  Positive charged surface: 594.48  Negative charged surface: 146.685  Volume: 400
  Hydrophobic surface: 608.014  Hydrophilic surface: 133.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03101552
PUBCHEM-ZINC04212539