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CHEMDIV-ZINC04910701

 MMsINC code: MMs00964459
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCOCC)cc1
InChI:   InChI=1/C23H27N3O3/c1-3-28-15-7-14-24-23(27)20-16-22(26-21-9-6-5-8-19(20)21)25-17-10-12-18(13-11-17)29-4-2/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.10034  SlogP: 4.5335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144538  Sterimol/B1: 2.23996  Sterimol/B2: 2.86834  Sterimol/B3: 3.47551
  Sterimol/B4: 10.1838  Sterimol/L: 23.4751 
 
 Surface and Volume Properties
  Accessible surface: 745.632  Positive charged surface: 514.568  Negative charged surface: 226.121  Volume: 393.75
  Hydrophobic surface: 611.42  Hydrophilic surface: 134.212
 
 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.