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PUBCHEM-ZINC02335948

 MMsINC code: MMs02885346
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CCCC1
InChI:   InChI=1/C24H25N3O3/c1-26-16-17(18-9-3-5-11-21(18)26)15-20(24(29)27-13-7-8-14-27)25-23(28)19-10-4-6-12-22(19)30-2/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,25,28)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.72353  SlogP: 3.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110239  Sterimol/B1: 3.34333  Sterimol/B2: 4.13589  Sterimol/B3: 5.1788
  Sterimol/B4: 8.93665  Sterimol/L: 15.7116 
 
 Surface and Volume Properties
  Accessible surface: 664.944  Positive charged surface: 444.781  Negative charged surface: 214.744  Volume: 393.75
  Hydrophobic surface: 599.661  Hydrophilic surface: 65.283
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.