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PUBCHEM-ZINC02756183

 MMsINC code: MMs02917645
Type: Neutral
Formula: C21H20N4O2
SMILES:   OC1(c2c(-c3c1cccc3)cccc2)C(=O)N\N=C\c1c(n(nc1C)C)C
InChI:   InChI=1/C21H20N4O2/c1-13-17(14(2)25(3)24-13)12-22-23-20(26)21(27)18-10-6-4-8-15(18)16-9-5-7-11-19(16)21/h4-12,27H,1-3H3,(H,23,26)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.84122  SlogP: 3.07424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074367  Sterimol/B1: 2.33399  Sterimol/B2: 3.75212  Sterimol/B3: 5.88664
  Sterimol/B4: 7.84759  Sterimol/L: 17.2358 
 
 Surface and Volume Properties
  Accessible surface: 625.852  Positive charged surface: 377.593  Negative charged surface: 240.032  Volume: 348
  Hydrophobic surface: 518.267  Hydrophilic surface: 107.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.