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ENAMINE-ZINC03535080

 MMsINC code: MMs01495770
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NC(C(C)C)(C#N)C
InChI:   InChI=1/C22H22N2O4/c1-15(2)22(3,14-23)24-19(25)13-28-21(27)18-12-8-7-11-17(18)20(26)16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3,(H,24,25)/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.44732  SlogP: 3.12888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699137  Sterimol/B1: 4.19194  Sterimol/B2: 4.89745  Sterimol/B3: 5.5288
  Sterimol/B4: 6.71063  Sterimol/L: 16.5909 
 
 Surface and Volume Properties
  Accessible surface: 655.259  Positive charged surface: 360.354  Negative charged surface: 294.906  Volume: 367.5
  Hydrophobic surface: 468.771  Hydrophilic surface: 186.488
 
 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.