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CHEMDIV-ZINC03655841

 MMsINC code: MMs00914986
Type: Neutral
Formula: C22H32N2O4
SMILES:   O(CC(O)CN1CCCCCC1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-4-27-22(26)21-16(2)23(3)20-10-9-18(13-19(20)21)28-15-17(25)14-24-11-7-5-6-8-12-24/h9-10,13,17,25H,4-8,11-12,14-15H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -3.29277  SlogP: 3.63832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317  Sterimol/B1: 2.25926  Sterimol/B2: 2.49936  Sterimol/B3: 4.89521
  Sterimol/B4: 10.1284  Sterimol/L: 19.3912 
 
 Surface and Volume Properties
  Accessible surface: 715.502  Positive charged surface: 521.758  Negative charged surface: 187.992  Volume: 395
  Hydrophobic surface: 609.011  Hydrophilic surface: 106.491
 
 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


MMs00914987
CHEMDIV-ZINC03655841