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ASINEX-ZINC00818076

 MMsINC code: MMs00179621
Type: Neutral
Formula: C23H26N4O
SMILES:   O1CCN(CC1)c1ccc(cc1)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C
InChI:   InChI=1/C23H26N4O/c1-15-12-16(2)22-20(13-15)21-14-17(3)25-27(21)23(24-22)18-4-6-19(7-5-18)26-8-10-28-11-9-26/h4-7,12-14,23-24H,8-11H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.87071  SlogP: 4.37986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062957  Sterimol/B1: 3.66058  Sterimol/B2: 4.67447  Sterimol/B3: 4.79282
  Sterimol/B4: 7.83447  Sterimol/L: 18.0737 
 
 Surface and Volume Properties
  Accessible surface: 667.409  Positive charged surface: 465.808  Negative charged surface: 201.6  Volume: 375.25
  Hydrophobic surface: 619.581  Hydrophilic surface: 47.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.