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IFLAB-ZINC04568734

 MMsINC code: MMs02059322
Type: Neutral
Formula: C23H27N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCc1ccccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C23H27N3O5/c27-22(24-9-8-17-4-2-1-3-5-17)23(28)25-15-19(26-10-12-29-13-11-26)18-6-7-20-21(14-18)31-16-30-20/h1-7,14,19H,8-13,15-16H2,(H,24,27)(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -3.67742  SlogP: 1.35917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383359  Sterimol/B1: 2.84133  Sterimol/B2: 4.39081  Sterimol/B3: 5.98359
  Sterimol/B4: 7.4339  Sterimol/L: 20.677 
 
 Surface and Volume Properties
  Accessible surface: 737.501  Positive charged surface: 514.338  Negative charged surface: 223.163  Volume: 403.375
  Hydrophobic surface: 573.057  Hydrophilic surface: 164.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059323
IFLAB-ZINC04568734