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CHEMDIV-ZINC06936554

 MMsINC code: MMs01064838
Type: Neutral
Formula: C24H36N6O
SMILES:   O=C(NC1CCCC(C)C1C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H36N6O/c1-16-7-6-8-19(17(16)2)27-24(31)18-10-13-29(14-11-18)22-21-23(26-15-25-22)30-12-5-3-4-9-20(30)28-21/h15-19H,3-14H2,1-2H3,(H,27,31)/t16-,17+,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.593 g/mol  logS: -4.89518  SlogP: 3.97637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473849  Sterimol/B1: 2.61799  Sterimol/B2: 3.8808  Sterimol/B3: 5.54989
  Sterimol/B4: 7.22602  Sterimol/L: 20.5072 
 
 Surface and Volume Properties
  Accessible surface: 726.21  Positive charged surface: 591.933  Negative charged surface: 134.277  Volume: 427.5
  Hydrophobic surface: 582.125  Hydrophilic surface: 144.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.