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PUBCHEM-ZINC06393340

 MMsINC code: MMs03704250
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(NC(=O)c2c3c(ncc2)cccc3)CO)cc1
InChI:   InChI=1/C23H24N4O4/c28-15-21(26-22(29)19-9-10-24-20-4-2-1-3-18(19)20)23(30)25-16-5-7-17(8-6-16)27-11-13-31-14-12-27/h1-10,21,28H,11-15H2,(H,25,30)(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.13233  SlogP: 1.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347306  Sterimol/B1: 2.22266  Sterimol/B2: 4.54693  Sterimol/B3: 5.01452
  Sterimol/B4: 5.44148  Sterimol/L: 21.8846 
 
 Surface and Volume Properties
  Accessible surface: 704.777  Positive charged surface: 485.223  Negative charged surface: 214.018  Volume: 388.125
  Hydrophobic surface: 554.454  Hydrophilic surface: 150.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.