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CHEMDIV-ZINC05004752

 MMsINC code: MMs00977722
Type: Neutral
Formula: C19H20N4O4
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCCN1CCCC1=O)cccc2
InChI:   InChI=1/C19H20N4O4/c24-16(20-8-4-10-22-9-3-7-17(22)25)12-23-18-13-5-1-2-6-15(13)27-19(26)14(18)11-21-23/h1-2,5-6,11H,3-4,7-10,12H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -3.66386  SlogP: 1.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351558  Sterimol/B1: 3.01469  Sterimol/B2: 3.11394  Sterimol/B3: 3.6887
  Sterimol/B4: 8.06236  Sterimol/L: 18.4983 
 
 Surface and Volume Properties
  Accessible surface: 636.341  Positive charged surface: 424.189  Negative charged surface: 212.152  Volume: 338.625
  Hydrophobic surface: 470.212  Hydrophilic surface: 166.129
 
 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: no related molecules available.