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IBS-ZINC01775442

 MMsINC code: MMs01774100
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CCCC)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)cc1
InChI:   InChI=1/C24H26N2O5/c1-4-6-13-31-18-10-8-17(9-11-18)26-22-19-14-16(23(27)29-3)7-12-21(19)25-15-20(22)24(28)30-5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.77899  SlogP: 5.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126109  Sterimol/B1: 3.27431  Sterimol/B2: 6.24276  Sterimol/B3: 6.81845
  Sterimol/B4: 10.7315  Sterimol/L: 16.4332 
 
 Surface and Volume Properties
  Accessible surface: 762.544  Positive charged surface: 549.526  Negative charged surface: 210.113  Volume: 408.375
  Hydrophobic surface: 610.669  Hydrophilic surface: 151.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.