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ENAMINE-ZINC06610802

 MMsINC code: MMs01686519
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C(=O)c1ccccc1-c1ccccc1C#N)CC(=O)NC(C(C)C)(C#N)C
InChI:   InChI=1/C22H21N3O3/c1-15(2)22(3,14-24)25-20(26)13-28-21(27)19-11-7-6-10-18(19)17-9-5-4-8-16(17)12-23/h4-11,15H,13H2,1-3H3,(H,25,26)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=121.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -6.15182  SlogP: 3.43657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577832  Sterimol/B1: 2.57006  Sterimol/B2: 4.21371  Sterimol/B3: 6.00776
  Sterimol/B4: 7.75138  Sterimol/L: 16.7938 
 
 Surface and Volume Properties
  Accessible surface: 653.453  Positive charged surface: 364.738  Negative charged surface: 287.321  Volume: 367.625
  Hydrophobic surface: 444.198  Hydrophilic surface: 209.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.