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COMGENEX-ZINC06687719

 MMsINC code: MMs01182119
Type: Neutral
Formula: C21H28N2O6
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCN(CC2)C(=O)CC(C)C)C(O)=O
InChI:   InChI=1/C21H28N2O6/c1-14(2)11-18(24)22-9-7-21(8-10-22)23(17(13-29-21)20(26)27)19(25)15-5-4-6-16(12-15)28-3/h4-6,12,14,17H,7-11,13H2,1-3H3,(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -3.67721  SlogP: 1.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810661  Sterimol/B1: 2.48792  Sterimol/B2: 4.49095  Sterimol/B3: 5.24415
  Sterimol/B4: 8.34705  Sterimol/L: 16.0782 
 
 Surface and Volume Properties
  Accessible surface: 630.35  Positive charged surface: 462.989  Negative charged surface: 167.361  Volume: 374.875
  Hydrophobic surface: 485.188  Hydrophilic surface: 145.162
 
 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


MMs01182120
COMGENEX-ZINC06687719