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ENAMINE-ZINC04891037

 MMsINC code: MMs01562154
Type: Neutral
Formula: C22H22N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)N1CCc2c(C1)cccc2)=O
InChI:   InChI=1/C22H22N2O4/c25-20-6-3-12-24(20)19-9-7-17(8-10-19)22(27)28-15-21(26)23-13-11-16-4-1-2-5-18(16)14-23/h1-2,4-5,7-10H,3,6,11-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.11359  SlogP: 2.82147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223077  Sterimol/B1: 2.097  Sterimol/B2: 3.62989  Sterimol/B3: 4.90091
  Sterimol/B4: 5.02071  Sterimol/L: 21.2309 
 
 Surface and Volume Properties
  Accessible surface: 658.587  Positive charged surface: 417.696  Negative charged surface: 240.892  Volume: 361.75
  Hydrophobic surface: 549.159  Hydrophilic surface: 109.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.