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ASINEX-ZINC04714295

 MMsINC code: MMs00363891
Type: Neutral
Formula: C20H22N4O3
SMILES:   OC=1c2c(N(CCCCCC)C(=O)C=1C(=O)Nc1ncccn1)cccc2
InChI:   InChI=1/C20H22N4O3/c1-2-3-4-7-13-24-15-10-6-5-9-14(15)17(25)16(19(24)27)18(26)23-20-21-11-8-12-22-20/h5-6,8-12,25H,2-4,7,13H2,1H3,(H,21,22,23,26)

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Potential Energy
Epot(MMFF94)=49.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -5.36854  SlogP: 3.3113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046443  Sterimol/B1: 2.26411  Sterimol/B2: 2.60527  Sterimol/B3: 4.24749
  Sterimol/B4: 9.88651  Sterimol/L: 19.0651 
 
 Surface and Volume Properties
  Accessible surface: 648.695  Positive charged surface: 449.15  Negative charged surface: 199.544  Volume: 352.875
  Hydrophobic surface: 494.447  Hydrophilic surface: 154.248
 
 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.