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PUBCHEM-ZINC02952052

 MMsINC code: MMs02965688
Type: Neutral
Formula: C22H26N6O3
SMILES:   O=C1N(CCCCCC(=O)N2CCN(CC2)c2ncccn2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H26N6O3/c29-19(26-13-15-27(16-14-26)21-23-10-6-11-24-21)9-2-1-5-12-28-20(30)17-7-3-4-8-18(17)25-22(28)31/h3-4,6-8,10-11H,1-2,5,9,12-16H2,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.489 g/mol  logS: -3.76091  SlogP: 2.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348874  Sterimol/B1: 3.13134  Sterimol/B2: 3.60842  Sterimol/B3: 3.83133
  Sterimol/B4: 5.70052  Sterimol/L: 24.0623 
 
 Surface and Volume Properties
  Accessible surface: 722.45  Positive charged surface: 536.61  Negative charged surface: 185.839  Volume: 398.875
  Hydrophobic surface: 569.707  Hydrophilic surface: 152.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.