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NIH-ZINC04076670

 MMsINC code: MMs02530202
Type: Neutral
Formula: C25H31N3O6
SMILES:   O1c2cc(ccc2OC1)CN(C(C(=O)NCCCOCC)c1ccccc1)C(=O)CNC(=O)C
InChI:   InChI=1/C25H31N3O6/c1-3-32-13-7-12-26-25(31)24(20-8-5-4-6-9-20)28(23(30)15-27-18(2)29)16-19-10-11-21-22(14-19)34-17-33-21/h4-6,8-11,14,24H,3,7,12-13,15-17H2,1-2H3,(H,26,31)(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.538 g/mol  logS: -4.17214  SlogP: 2.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237865  Sterimol/B1: 4.64892  Sterimol/B2: 6.28358  Sterimol/B3: 7.48745
  Sterimol/B4: 8.00683  Sterimol/L: 18.8776 
 
 Surface and Volume Properties
  Accessible surface: 819.589  Positive charged surface: 562.262  Negative charged surface: 257.327  Volume: 446.25
  Hydrophobic surface: 639.332  Hydrophilic surface: 180.257
 
 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.