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COMGENEX-ZINC04378642

 MMsINC code: MMs01134486
Type: Neutral
Formula: C18H32N4O4S
SMILES:   s1cc(nc1CN(CCCOC)C(=O)NCCCC)C(=O)NCCCOC
InChI:   InChI=1/C18H32N4O4S/c1-4-5-8-20-18(24)22(10-7-12-26-3)13-16-21-15(14-27-16)17(23)19-9-6-11-25-2/h14H,4-13H2,1-3H3,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.544 g/mol  logS: -1.99976  SlogP: 2.524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867109  Sterimol/B1: 2.38708  Sterimol/B2: 6.30432  Sterimol/B3: 7.25157
  Sterimol/B4: 8.08592  Sterimol/L: 21.215 
 
 Surface and Volume Properties
  Accessible surface: 773.624  Positive charged surface: 608.251  Negative charged surface: 165.373  Volume: 395.75
  Hydrophobic surface: 647.206  Hydrophilic surface: 126.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.