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PUBCHEM-ZINC03872887

 MMsINC code: MMs03081564
Type: Neutral
Formula: C20H27N3O6
SMILES:   O=C1N(C(=O)C(NC(CCc2ccccc2)C(OCC)=O)C)C(CN1C)C(O)=O
InChI:   InChI=1/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -2.78501  SlogP: 0.87617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813223  Sterimol/B1: 2.40652  Sterimol/B2: 3.43178  Sterimol/B3: 4.22206
  Sterimol/B4: 9.98146  Sterimol/L: 18.6995 
 
 Surface and Volume Properties
  Accessible surface: 687.318  Positive charged surface: 456.309  Negative charged surface: 231.009  Volume: 383.375
  Hydrophobic surface: 492.42  Hydrophilic surface: 194.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03081565
PUBCHEM-ZINC03872887