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COMGENEX-ZINC06775168

 MMsINC code: MMs01207294
Type: Neutral
Formula: C21H26N4O4
SMILES:   o1cccc1-c1nc(N(CCC(=O)NCCOC)CCOC)c2c(n1)cccc2
InChI:   InChI=1/C21H26N4O4/c1-27-14-10-22-19(26)9-11-25(12-15-28-2)21-16-6-3-4-7-17(16)23-20(24-21)18-8-5-13-29-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -4.96597  SlogP: 2.4953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131531  Sterimol/B1: 4.34958  Sterimol/B2: 5.42374  Sterimol/B3: 5.86115
  Sterimol/B4: 6.98683  Sterimol/L: 18.0673 
 
 Surface and Volume Properties
  Accessible surface: 716.421  Positive charged surface: 532.07  Negative charged surface: 182.125  Volume: 388.75
  Hydrophobic surface: 626.679  Hydrophilic surface: 89.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.