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COMGENEX-ZINC04735227

 MMsINC code: MMs01156540
Type: Neutral
Formula: C17H26N4O2
SMILES:   O=C(N1CC(CCC1)C(=O)NCCCCCC)c1nccnc1
InChI:   InChI=1/C17H26N4O2/c1-2-3-4-5-8-20-16(22)14-7-6-11-21(13-14)17(23)15-12-18-9-10-19-15/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,22)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.421 g/mol  logS: -1.61773  SlogP: 2.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194813  Sterimol/B1: 3.04241  Sterimol/B2: 3.06393  Sterimol/B3: 3.438
  Sterimol/B4: 6.48519  Sterimol/L: 20.832 
 
 Surface and Volume Properties
  Accessible surface: 624.923  Positive charged surface: 508.691  Negative charged surface: 116.232  Volume: 324.5
  Hydrophobic surface: 504.614  Hydrophilic surface: 120.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.