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ENAMINE-ZINC03359288

 MMsINC code: MMs01394838
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NC(C)(C)C)C2c1ccccc1
InChI:   InChI=1/C22H28N2O3/c1-22(2,3)23-21(25)24-12-11-16-13-18(26-4)19(27-5)14-17(16)20(24)15-9-7-6-8-10-15/h6-10,13-14,20H,11-12H2,1-5H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.3004  SlogP: 4.25487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269211  Sterimol/B1: 4.19595  Sterimol/B2: 4.51431  Sterimol/B3: 5.86304
  Sterimol/B4: 7.31683  Sterimol/L: 15.629 
 
 Surface and Volume Properties
  Accessible surface: 640.282  Positive charged surface: 470.281  Negative charged surface: 170.001  Volume: 373.125
  Hydrophobic surface: 555.175  Hydrophilic surface: 85.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.