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IBS-ZINC04034003

MMsINC code: MMs01876187

Type: Neutral
Formula: C19H22N4O
SMILES:   OCCCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC
InChI:   InChI=1/C19H22N4O/c1-3-14-13(2)15(12-20)19-22-16-8-4-5-9-17(16)23(19)18(14)21-10-6-7-11-24/h4-5,8-9,21,24H,3,6-7,10-11H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.00343  SlogP: 3.28768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530731  Sterimol/B1: 2.32453  Sterimol/B2: 2.53989  Sterimol/B3: 3.57834
  Sterimol/B4: 10.4386  Sterimol/L: 16.1318 
 
 Surface and Volume Properties
  Accessible surface: 576.351  Positive charged surface: 362.041  Negative charged surface: 214.311  Volume: 323.625
  Hydrophobic surface: 393.9  Hydrophilic surface: 182.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.