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CHEMDIV-ZINC04909636

 MMsINC code: MMs00964054
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCC)ccc1OC
InChI:   InChI=1/C22H25N3O3/c1-4-5-12-23-22(26)17-14-21(25-18-9-7-6-8-16(17)18)24-15-10-11-19(27-2)20(13-15)28-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.19609  SlogP: 4.5255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329236  Sterimol/B1: 3.22103  Sterimol/B2: 3.55366  Sterimol/B3: 4.29471
  Sterimol/B4: 10.0229  Sterimol/L: 20.2288 
 
 Surface and Volume Properties
  Accessible surface: 696.545  Positive charged surface: 505.925  Negative charged surface: 185.771  Volume: 376
  Hydrophobic surface: 583.604  Hydrophilic surface: 112.941
 
 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.