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ENAMINE-ZINC06547049

 MMsINC code: MMs01670276
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C(NC(C(=O)NCCC)C)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C22H23N3O2/c1-3-13-23-21(26)15(2)24-22(27)18-14-20(16-9-5-4-6-10-16)25-19-12-8-7-11-17(18)19/h4-12,14-15H,3,13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.54349  SlogP: 3.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034006  Sterimol/B1: 2.54058  Sterimol/B2: 4.86187  Sterimol/B3: 6.07502
  Sterimol/B4: 8.06659  Sterimol/L: 17.9822 
 
 Surface and Volume Properties
  Accessible surface: 660.655  Positive charged surface: 395.639  Negative charged surface: 254.658  Volume: 361.875
  Hydrophobic surface: 536.516  Hydrophilic surface: 124.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.