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CHEMBRIDGE-ZINC04652726

 MMsINC code: MMs00774539
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NCCCO
InChI:   InChI=1/C20H22N2O4/c1-26-17-10-8-16(9-11-17)19(24)22-18(20(25)21-12-5-13-23)14-15-6-3-2-4-7-15/h2-4,6-11,14,23H,5,12-13H2,1H3,(H,21,25)(H,22,24)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.09246  SlogP: 1.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382584  Sterimol/B1: 2.44415  Sterimol/B2: 2.96834  Sterimol/B3: 4.45589
  Sterimol/B4: 9.10301  Sterimol/L: 19.8086 
 
 Surface and Volume Properties
  Accessible surface: 644.412  Positive charged surface: 423.465  Negative charged surface: 220.947  Volume: 345.5
  Hydrophobic surface: 514.082  Hydrophilic surface: 130.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.