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PUBCHEM-ZINC05738586

 MMsINC code: MMs03367173
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1ccc(cc1)C)C1CCCN(C1)C(=O)C(C)(C)C
InChI:   InChI=1/C22H28N6O2/c1-14-7-9-15(10-8-14)12-28-19-17(25-26-28)20(29)24-18(23-19)16-6-5-11-27(13-16)21(30)22(2,3)4/h7-10,16,26H,5-6,11-13H2,1-4H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -4.66686  SlogP: 2.55952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598941  Sterimol/B1: 2.10386  Sterimol/B2: 3.53661  Sterimol/B3: 4.54739
  Sterimol/B4: 9.08351  Sterimol/L: 18.498 
 
 Surface and Volume Properties
  Accessible surface: 689.191  Positive charged surface: 443.219  Negative charged surface: 245.971  Volume: 397
  Hydrophobic surface: 467.004  Hydrophilic surface: 222.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.