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CHEMBRIDGE-ZINC02180672

 MMsINC code: MMs00703631
Type: Neutral
Formula: C16H22N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C16H22N4O2/c21-16(17-6-3-7-19-8-10-22-11-9-19)12-20-13-18-14-4-1-2-5-15(14)20/h1-2,4-5,13H,3,6-12H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.2623  SlogP: 1.1412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474878  Sterimol/B1: 2.65737  Sterimol/B2: 3.12832  Sterimol/B3: 4.18636
  Sterimol/B4: 6.29533  Sterimol/L: 18.5328 
 
 Surface and Volume Properties
  Accessible surface: 586.403  Positive charged surface: 450.102  Negative charged surface: 136.301  Volume: 299.5
  Hydrophobic surface: 501.084  Hydrophilic surface: 85.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00703632
CHEMBRIDGE-ZINC02180672