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IFLAB-ZINC05256286

 MMsINC code: MMs02085947
Type: Neutral
Formula: C23H23N3O5
SMILES:   O1c2cc(NC(=O)N3CCn4c(ccc4)C3c3cc(OC)c(OC)cc3)ccc2OC1
InChI:   InChI=1/C23H23N3O5/c1-28-18-7-5-15(12-20(18)29-2)22-17-4-3-9-25(17)10-11-26(22)23(27)24-16-6-8-19-21(13-16)31-14-30-19/h3-9,12-13,22H,10-11,14H2,1-2H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -3.55285  SlogP: 4.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136819  Sterimol/B1: 2.42396  Sterimol/B2: 3.01839  Sterimol/B3: 6.29471
  Sterimol/B4: 9.76398  Sterimol/L: 16.8118 
 
 Surface and Volume Properties
  Accessible surface: 671.983  Positive charged surface: 479.392  Negative charged surface: 192.59  Volume: 388.75
  Hydrophobic surface: 546.605  Hydrophilic surface: 125.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.