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NIH-ZINC03957855

 MMsINC code: MMs02526216
Type: Neutral
Formula: C26H33N3O6
SMILES:   O1c2cc(ccc2OC1)CN(C(C(=O)NCCCOCC)c1ccc(cc1)C)C(=O)CNC(=O)C
InChI:   InChI=1/C26H33N3O6/c1-4-33-13-5-12-27-26(32)25(21-9-6-18(2)7-10-21)29(24(31)15-28-19(3)30)16-20-8-11-22-23(14-20)35-17-34-22/h6-11,14,25H,4-5,12-13,15-17H2,1-3H3,(H,27,32)(H,28,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -4.64606  SlogP: 2.83442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260534  Sterimol/B1: 5.42688  Sterimol/B2: 5.5308  Sterimol/B3: 7.09591
  Sterimol/B4: 10.2911  Sterimol/L: 18.8012 
 
 Surface and Volume Properties
  Accessible surface: 843.442  Positive charged surface: 584.557  Negative charged surface: 258.886  Volume: 464.5
  Hydrophobic surface: 659.921  Hydrophilic surface: 183.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.