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CHEMDIV-ZINC04909898

 MMsINC code: MMs00964140
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCOCC)cc1
InChI:   InChI=1/C22H25N3O3/c1-3-28-14-6-13-23-22(26)19-15-21(25-20-8-5-4-7-18(19)20)24-16-9-11-17(27-2)12-10-16/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.77313  SlogP: 4.1434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156195  Sterimol/B1: 2.92667  Sterimol/B2: 3.04763  Sterimol/B3: 3.32537
  Sterimol/B4: 9.73397  Sterimol/L: 22.4986 
 
 Surface and Volume Properties
  Accessible surface: 711.211  Positive charged surface: 499.737  Negative charged surface: 206.101  Volume: 376.875
  Hydrophobic surface: 598.64  Hydrophilic surface: 112.571
 
 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.