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NIH-ZINC04411303

 MMsINC code: MMs02535657
Type: Neutral
Formula: C25H31N3O6
SMILES:   O1CCOc2c1cc(NC(=O)CN1CCC(NC(=O)Cc3cc(OC)c(OC)cc3)CC1)cc2
InChI:   InChI=1/C25H31N3O6/c1-31-20-5-3-17(13-22(20)32-2)14-24(29)26-18-7-9-28(10-8-18)16-25(30)27-19-4-6-21-23(15-19)34-12-11-33-21/h3-6,13,15,18H,7-12,14,16H2,1-2H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.538 g/mol  logS: -4.38954  SlogP: 2.23677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043937  Sterimol/B1: 2.2629  Sterimol/B2: 4.81756  Sterimol/B3: 6.11782
  Sterimol/B4: 7.68015  Sterimol/L: 23.3526 
 
 Surface and Volume Properties
  Accessible surface: 815.075  Positive charged surface: 655.161  Negative charged surface: 159.914  Volume: 447
  Hydrophobic surface: 701.63  Hydrophilic surface: 113.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02535658
NIH-ZINC04411303