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CHEMBRIDGE-ZINC01113623

 MMsINC code: MMs00662578
Type: Neutral
Formula: C24H26N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCCCC1C
InChI:   InChI=1/C24H26N2O2/c1-3-28-19-13-11-18(12-14-19)23-16-21(20-9-4-5-10-22(20)25-23)24(27)26-15-7-6-8-17(26)2/h4-5,9-14,16-17H,3,6-8,15H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -5.86769  SlogP: 5.3151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693288  Sterimol/B1: 3.83582  Sterimol/B2: 4.15888  Sterimol/B3: 4.4453
  Sterimol/B4: 9.0231  Sterimol/L: 16.7188 
 
 Surface and Volume Properties
  Accessible surface: 665.47  Positive charged surface: 431.978  Negative charged surface: 223.227  Volume: 377.875
  Hydrophobic surface: 582.702  Hydrophilic surface: 82.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.