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NIH-ZINC04144426

 MMsINC code: MMs02532803
Type: Ionized
Formula: C25H33N2O5+
SMILES:   O1CCCC1COc1ccc(cc1)C(=O)NCC([NH+]1CCOCC1)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)/p+1/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.548 g/mol  logS: -4.25967  SlogP: 1.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722344  Sterimol/B1: 2.42561  Sterimol/B2: 4.02773  Sterimol/B3: 4.88344
  Sterimol/B4: 9.66119  Sterimol/L: 20.5954 
 
 Surface and Volume Properties
  Accessible surface: 762.417  Positive charged surface: 600.872  Negative charged surface: 161.545  Volume: 439.875
  Hydrophobic surface: 668.733  Hydrophilic surface: 93.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02532802
NIH-ZINC04144426