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ENAMINE-ZINC06822363

 MMsINC code: MMs01700392
Type: Neutral
Formula: C23H26N6O2
SMILES:   O1CCCOc2c1cc(cc2)C1N(CCC1)Cc1nc(nc(n1)N)Nc1ccccc1
InChI:   InChI=1/C23H26N6O2/c24-22-26-21(27-23(28-22)25-17-6-2-1-3-7-17)15-29-11-4-8-18(29)16-9-10-19-20(14-16)31-13-5-12-30-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2,(H3,24,25,26,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -5.4698  SlogP: 4.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500087  Sterimol/B1: 3.50681  Sterimol/B2: 4.00203  Sterimol/B3: 4.063
  Sterimol/B4: 7.68719  Sterimol/L: 20.1102 
 
 Surface and Volume Properties
  Accessible surface: 717.948  Positive charged surface: 529.856  Negative charged surface: 188.092  Volume: 401.5
  Hydrophobic surface: 560.637  Hydrophilic surface: 157.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01700393
ENAMINE-ZINC06822363