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CHEMDIV-ZINC06805584

 MMsINC code: MMs01032833
Type: Neutral
Formula: C22H27N7O2
SMILES:   O=C(N)C1CCN(CC1)C1=Nn2c(nnc2CCC(=O)Nc2cc(C)c(cc2)C)C=C1
InChI:   InChI=1/C22H27N7O2/c1-14-3-4-17(13-15(14)2)24-21(30)8-7-19-26-25-18-5-6-20(27-29(18)19)28-11-9-16(10-12-28)22(23)31/h3-6,13,16H,7-12H2,1-2H3,(H2,23,31)(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.505 g/mol  logS: -3.89116  SlogP: 1.85191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362877  Sterimol/B1: 2.77281  Sterimol/B2: 4.30348  Sterimol/B3: 5.08843
  Sterimol/B4: 8.08736  Sterimol/L: 19.0879 
 
 Surface and Volume Properties
  Accessible surface: 733.686  Positive charged surface: 482.043  Negative charged surface: 251.644  Volume: 402.75
  Hydrophobic surface: 514.689  Hydrophilic surface: 218.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.