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PUBCHEM-ZINC05838654

 MMsINC code: MMs03409456
Type: Neutral
Formula: C24H24N4O3
SMILES:   OC=1N(c2ccc(N(CC)CC)cc2)C(=O)NC(=O)C=1\C=C\1/c2c(N=C/1C)cccc
2
InChI:   InChI=1/C24H24N4O3/c1-4-27(5-2)16-10-12-17(13-11-16)28-23(30)20(22(29)26-24(28)31)14-19-15(3)25-21-9-7-6-8-18(19)21/h6-14,30H,4-5H2,1-3H3,(H,26,29,31)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.58078  SlogP: 4.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961614  Sterimol/B1: 3.17386  Sterimol/B2: 3.40232  Sterimol/B3: 5.99163
  Sterimol/B4: 7.36856  Sterimol/L: 17.3536 
 
 Surface and Volume Properties
  Accessible surface: 689.3  Positive charged surface: 431.496  Negative charged surface: 257.804  Volume: 399.25
  Hydrophobic surface: 475.314  Hydrophilic surface: 213.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.