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IFLAB-ZINC04568635

 MMsINC code: MMs02059216
Type: Neutral
Formula: C19H27N3O7
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCC(OC)OC)c1cc2OCOc2cc1
InChI:   InChI=1/C19H27N3O7/c1-25-17(26-2)11-21-19(24)18(23)20-10-14(22-5-7-27-8-6-22)13-3-4-15-16(9-13)29-12-28-15/h3-4,9,14,17H,5-8,10-12H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.439 g/mol  logS: -2.01406  SlogP: -0.2646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537226  Sterimol/B1: 3.25914  Sterimol/B2: 3.33443  Sterimol/B3: 4.57111
  Sterimol/B4: 7.52592  Sterimol/L: 19.4204 
 
 Surface and Volume Properties
  Accessible surface: 685.322  Positive charged surface: 543.675  Negative charged surface: 141.647  Volume: 371.625
  Hydrophobic surface: 512.164  Hydrophilic surface: 173.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02059217
IFLAB-ZINC04568635