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CHEMDIV-ZINC04910175

 MMsINC code: MMs00964221
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(OC)ccc1Nc1nc2c(cccc2)c(c1)C(=O)N1CCCCC1
InChI:   InChI=1/C23H25N3O3/c1-28-16-10-11-20(21(14-16)29-2)25-22-15-18(17-8-4-5-9-19(17)24-22)23(27)26-12-6-3-7-13-26/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.80005  SlogP: 4.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700134  Sterimol/B1: 3.0405  Sterimol/B2: 4.98804  Sterimol/B3: 5.83725
  Sterimol/B4: 7.38595  Sterimol/L: 18.2817 
 
 Surface and Volume Properties
  Accessible surface: 673.512  Positive charged surface: 497.902  Negative charged surface: 170.941  Volume: 381.25
  Hydrophobic surface: 599.854  Hydrophilic surface: 73.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.