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NIH-ZINC04144429

 MMsINC code: MMs02532804
Type: Neutral
Formula: C25H32N2O5
SMILES:   O1CCCC1COc1ccc(cc1)C(=O)NCC(N1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C25H32N2O5/c1-29-21-8-4-19(5-9-21)24(27-12-15-30-16-13-27)17-26-25(28)20-6-10-22(11-7-20)32-18-23-3-2-14-31-23/h4-11,23-24H,2-3,12-18H2,1H3,(H,26,28)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.54 g/mol  logS: -4.28406  SlogP: 3.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508454  Sterimol/B1: 2.54372  Sterimol/B2: 4.836  Sterimol/B3: 6.3597
  Sterimol/B4: 6.43399  Sterimol/L: 23.4721 
 
 Surface and Volume Properties
  Accessible surface: 761.948  Positive charged surface: 573.003  Negative charged surface: 188.945  Volume: 429.75
  Hydrophobic surface: 681.765  Hydrophilic surface: 80.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02532805
NIH-ZINC04144429