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PUBCHEM-ZINC05261360

 MMsINC code: MMs03228965
Type: Neutral
Formula: C21H23N5O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C21H23N5O2/c1-3-26(4-2)17-11-10-16(20(27)12-17)14-22-25-21(28)19-13-18(23-24-19)15-8-6-5-7-9-15/h5-14,27H,3-4H2,1-2H3,(H,23,24)(H,25,28)/b22-14+

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Potential Energy
Epot(MMFF94)=112.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -4.74217  SlogP: 3.3924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111556  Sterimol/B1: 2.14171  Sterimol/B2: 3.05071  Sterimol/B3: 4.37352
  Sterimol/B4: 6.25184  Sterimol/L: 22.6298 
 
 Surface and Volume Properties
  Accessible surface: 675.822  Positive charged surface: 426.145  Negative charged surface: 249.676  Volume: 370.75
  Hydrophobic surface: 450.993  Hydrophilic surface: 224.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.