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ENAMINE-ZINC07055776

 MMsINC code: MMs01721105
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NCCc1ccccc1
InChI:   InChI=1/C22H28N2O3/c1-4-27-19-13-9-8-12-18(19)21(25)24-20(16(2)3)22(26)23-15-14-17-10-6-5-7-11-17/h5-13,16,20H,4,14-15H2,1-3H3,(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)=95.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.64129  SlogP: 3.19857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083266  Sterimol/B1: 2.3339  Sterimol/B2: 2.63537  Sterimol/B3: 7.04235
  Sterimol/B4: 7.71387  Sterimol/L: 20.0121 
 
 Surface and Volume Properties
  Accessible surface: 698.707  Positive charged surface: 450.564  Negative charged surface: 248.143  Volume: 378.375
  Hydrophobic surface: 585.375  Hydrophilic surface: 113.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.