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PUBCHEM-ZINC00597180

 MMsINC code: MMs02711255
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1NC(=O)Nc1cc(ccc1)C)C1CCCCC1)C
InChI:   InChI=1/C24H28N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H2,25,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -6.07632  SlogP: 4.48862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161781  Sterimol/B1: 3.49296  Sterimol/B2: 4.71459  Sterimol/B3: 6.84177
  Sterimol/B4: 7.09115  Sterimol/L: 17.3787 
 
 Surface and Volume Properties
  Accessible surface: 683.186  Positive charged surface: 464.586  Negative charged surface: 218.599  Volume: 398.25
  Hydrophobic surface: 599.512  Hydrophilic surface: 83.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.