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NIH-ZINC06499044

 MMsINC code: MMs02538063
Type: Neutral
Formula: C26H33N3O6
SMILES:   O(C)c1ccc(cc1)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)13-14-29-22(17-9-11-18(34-5)12-10-17)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)=129.626 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: 0.138808  Sterimol/B1: 2.56394  Sterimol/B2: 5.70198  Sterimol/B3: 6.63753
  Sterimol/B4: 6.91045  Sterimol/L: 18.3208 
 
 Surface and Volume Properties
  Accessible surface: 742.176  Positive charged surface: 527.148  Negative charged surface: 215.028  Volume: 463.125
  Hydrophobic surface: 526.823  Hydrophilic surface: 215.353
 
 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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Ions/Tautomers related molecules


MMs02538064
NIH-ZINC06499044