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COMGENEX-ZINC06727730

 MMsINC code: MMs01195936
Type: Neutral
Formula: C21H26N2O6
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCN(CC2)C(=O)C1CCC1)C(O)=O
InChI:   InChI=1/C21H26N2O6/c1-28-16-7-3-6-15(12-16)19(25)23-17(20(26)27)13-29-21(23)8-10-22(11-9-21)18(24)14-4-2-5-14/h3,6-7,12,14,17H,2,4-5,8-11,13H2,1H3,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.26172  SlogP: 1.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951132  Sterimol/B1: 2.51796  Sterimol/B2: 3.22556  Sterimol/B3: 4.66293
  Sterimol/B4: 9.84478  Sterimol/L: 16.1938 
 
 Surface and Volume Properties
  Accessible surface: 611.134  Positive charged surface: 325.984  Negative charged surface: 133.229  Volume: 362.375
  Hydrophobic surface: 498.085  Hydrophilic surface: 113.049
 
 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: 1
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Ions/Tautomers related molecules


MMs01195937
COMGENEX-ZINC06727730