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ENAMINE-ZINC05704784

 MMsINC code: MMs01636865
Type: Neutral
Formula: C22H28N2O4
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)CCC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H28N2O4/c1-2-27-18-9-7-17(8-10-18)20(25)11-12-22(26)23-16-19(21-6-5-15-28-21)24-13-3-4-14-24/h5-10,15,19H,2-4,11-14,16H2,1H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.97353  SlogP: 3.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032769  Sterimol/B1: 3.6344  Sterimol/B2: 3.72491  Sterimol/B3: 4.31086
  Sterimol/B4: 7.38298  Sterimol/L: 21.9773 
 
 Surface and Volume Properties
  Accessible surface: 721.029  Positive charged surface: 487.661  Negative charged surface: 233.368  Volume: 385.375
  Hydrophobic surface: 611.253  Hydrophilic surface: 109.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01636866
ENAMINE-ZINC05704784