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PUBCHEM-ZINC05703488

 MMsINC code: MMs03353970
Type: Neutral
Formula: C20H25N3O6
SMILES:   O1CCCC1C\N=C\C=1C(=O)NC(=O)N(CCc2cc(OC)c(OC)cc2)C=1O
InChI:   InChI=1/C20H25N3O6/c1-27-16-6-5-13(10-17(16)28-2)7-8-23-19(25)15(18(24)22-20(23)26)12-21-11-14-4-3-9-29-14/h5-6,10,12,14,25H,3-4,7-9,11H2,1-2H3,(H,22,24,26)/b21-12+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -3.03241  SlogP: 1.81747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280277  Sterimol/B1: 1.969  Sterimol/B2: 3.83259  Sterimol/B3: 3.87025
  Sterimol/B4: 8.72519  Sterimol/L: 20.4051 
 
 Surface and Volume Properties
  Accessible surface: 709.002  Positive charged surface: 555.334  Negative charged surface: 153.667  Volume: 377.25
  Hydrophobic surface: 534.716  Hydrophilic surface: 174.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.