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ENAMINE-ZINC03613189

 MMsINC code: MMs01524613
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C22H28N2O4/c1-5-28-19-9-7-6-8-18(19)21(25)24-20(15(2)3)22(26)23-14-16-10-12-17(27-4)13-11-16/h6-13,15,20H,5,14H2,1-4H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.6302  SlogP: 3.4311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088709  Sterimol/B1: 2.09732  Sterimol/B2: 4.55707  Sterimol/B3: 4.60276
  Sterimol/B4: 8.29636  Sterimol/L: 19.5972 
 
 Surface and Volume Properties
  Accessible surface: 707.874  Positive charged surface: 483.912  Negative charged surface: 223.963  Volume: 386.5
  Hydrophobic surface: 580.474  Hydrophilic surface: 127.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.