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NIH-ZINC06499025

 MMsINC code: MMs02538038
Type: Tautomer
Formula: C26H33N3O6
SMILES:   O(C)c1cc(ccc1)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C
)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-28(8-2)12-13-29-22(17-10-9-11-18(14-17)34-5)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-11,14,22,27,31H,7-8,12-13H2,1-6H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -3.91702  SlogP: 3.44234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947143  Sterimol/B1: 2.42931  Sterimol/B2: 4.04972  Sterimol/B3: 6.58476
  Sterimol/B4: 8.74263  Sterimol/L: 19.8356 
 
 Surface and Volume Properties
  Accessible surface: 779.384  Positive charged surface: 562.977  Negative charged surface: 216.407  Volume: 468
  Hydrophobic surface: 570.075  Hydrophilic surface: 209.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02538036
NIH-ZINC06499025