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CHEMDIV-ZINC04910996

 MMsINC code: MMs00964598
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CCCNC(=O)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C)C
InChI:   InChI=1/C22H25N3O2/c1-15-9-10-16(2)20(13-15)25-21-14-18(22(26)23-11-6-12-27-3)17-7-4-5-8-19(17)24-21/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.02993  SlogP: 4.36154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244529  Sterimol/B1: 2.21161  Sterimol/B2: 4.52393  Sterimol/B3: 6.39346
  Sterimol/B4: 6.86037  Sterimol/L: 19.1965 
 
 Surface and Volume Properties
  Accessible surface: 676.806  Positive charged surface: 462.46  Negative charged surface: 209.76  Volume: 368.5
  Hydrophobic surface: 607.06  Hydrophilic surface: 69.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.