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NIH-ZINC06498806

 MMsINC code: MMs02537871
Type: Tautomer
Formula: C26H33N3O6
SMILES:   O(C)c1ccccc1C1N(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)13-14-29-22(17-11-9-10-12-18(17)34-5)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-12,20,22,27H,7-8,13-14H2,1-6H3/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -3.81536  SlogP: 2.81554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123774  Sterimol/B1: 4.36204  Sterimol/B2: 4.75916  Sterimol/B3: 5.75891
  Sterimol/B4: 5.83249  Sterimol/L: 19.7949 
 
 Surface and Volume Properties
  Accessible surface: 740.525  Positive charged surface: 515.982  Negative charged surface: 224.543  Volume: 464.75
  Hydrophobic surface: 547.105  Hydrophilic surface: 193.42
 
 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: 0
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Parent related molecule:


MMs02537868
NIH-ZINC06498806