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COMGENEX-ZINC06739705

 MMsINC code: MMs01198580
Type: Neutral
Formula: C16H26N4O4
SMILES:   O(CCCN(C(=O)c1ncc(nc1)C)CCC(=O)NCCOC)C
InChI:   InChI=1/C16H26N4O4/c1-13-11-19-14(12-18-13)16(22)20(7-4-9-23-2)8-5-15(21)17-6-10-24-3/h11-12H,4-10H2,1-3H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: 0.08341  SlogP: 0.41642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655115  Sterimol/B1: 2.21963  Sterimol/B2: 3.16185  Sterimol/B3: 4.06223
  Sterimol/B4: 11.6162  Sterimol/L: 17.6195 
 
 Surface and Volume Properties
  Accessible surface: 650.585  Positive charged surface: 545.086  Negative charged surface: 105.499  Volume: 335
  Hydrophobic surface: 549.002  Hydrophilic surface: 101.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.