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IBS-ZINC05351028

MMsINC code: MMs01943756

Type: Neutral
Formula: C20H26N2O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C20H26N2O5/c23-19(15-3-1-2-4-16(15)20(24)25)22-9-7-21(8-10-22)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11,15-16H,1-4,7-10,12-13H2,(H,24,25)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.51847  SlogP: 2.2169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878714  Sterimol/B1: 2.81053  Sterimol/B2: 3.87527  Sterimol/B3: 5.08712
  Sterimol/B4: 5.56889  Sterimol/L: 17.6686 
 
 Surface and Volume Properties
  Accessible surface: 608.854  Positive charged surface: 457.282  Negative charged surface: 151.572  Volume: 347.125
  Hydrophobic surface: 454.968  Hydrophilic surface: 153.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.