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PUBCHEM-ZINC06188032

MMsINC code: MMs03589263

Type: Neutral
Formula: C20H24N6O
SMILES:   O=C1NC(=Cn2c1c(nc2)N/C(=N\C1CCCCC1)/Nc1ccccc1)C
InChI:   InChI=1/C20H24N6O/c1-14-12-26-13-21-18(17(26)19(27)22-14)25-20(23-15-8-4-2-5-9-15)24-16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,22,27)(H2,23,24,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.453 g/mol  logS: -4.42082  SlogP: 3.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868093  Sterimol/B1: 2.75402  Sterimol/B2: 3.71582  Sterimol/B3: 4.30627
  Sterimol/B4: 7.67956  Sterimol/L: 17.594 
 
 Surface and Volume Properties
  Accessible surface: 618.523  Positive charged surface: 432.208  Negative charged surface: 186.314  Volume: 353
  Hydrophobic surface: 510.622  Hydrophilic surface: 107.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.