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CHEMDIV-ZINC05151953

 MMsINC code: MMs00993119
Type: Neutral
Formula: C26H34N4O
SMILES:   O=C(NC1CCCCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C26H34N4O/c1-17-11-13-22(14-12-17)30-26-25(20(4)29-30)18(2)23(19(3)27-26)15-16-24(31)28-21-9-7-5-6-8-10-21/h11-14,21H,5-10,15-16H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.585 g/mol  logS: -7.01489  SlogP: 5.42575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388564  Sterimol/B1: 2.48315  Sterimol/B2: 2.96421  Sterimol/B3: 4.16782
  Sterimol/B4: 9.13253  Sterimol/L: 21.9296 
 
 Surface and Volume Properties
  Accessible surface: 760.226  Positive charged surface: 500.059  Negative charged surface: 253.916  Volume: 435.125
  Hydrophobic surface: 705.377  Hydrophilic surface: 54.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.