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IFLAB-ZINC00951822

 MMsINC code: MMs01981902
Type: Neutral
Formula: C21H20N4O2
SMILES:   O(CC)c1ccc(cc1)\C=C(\C(=O)NCCc1[nH]c2c(n1)cccc2)/C#N
InChI:   InChI=1/C21H20N4O2/c1-2-27-17-9-7-15(8-10-17)13-16(14-22)21(26)23-12-11-20-24-18-5-3-4-6-19(18)25-20/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,25)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.88227  SlogP: 3.22745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010479  Sterimol/B1: 2.53858  Sterimol/B2: 2.86274  Sterimol/B3: 3.21546
  Sterimol/B4: 5.95343  Sterimol/L: 23.1607 
 
 Surface and Volume Properties
  Accessible surface: 677.289  Positive charged surface: 419.257  Negative charged surface: 258.032  Volume: 350.5
  Hydrophobic surface: 507.231  Hydrophilic surface: 170.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.