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COMGENEX-ZINC06683363

 MMsINC code: MMs01181521
Type: Neutral
Formula: C24H30N2O4
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C(OC)c1ccccc1)CCN1CCCC1
InChI:   InChI=1/C24H30N2O4/c1-28-23(20-7-3-2-4-8-20)24(27)26(14-13-25-11-5-6-12-25)18-19-9-10-21-22(17-19)30-16-15-29-21/h2-4,7-10,17,23H,5-6,11-16,18H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.03543  SlogP: 3.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172088  Sterimol/B1: 2.35787  Sterimol/B2: 3.0465  Sterimol/B3: 6.6315
  Sterimol/B4: 9.53469  Sterimol/L: 16.7342 
 
 Surface and Volume Properties
  Accessible surface: 690.974  Positive charged surface: 528.777  Negative charged surface: 162.198  Volume: 411.375
  Hydrophobic surface: 633.439  Hydrophilic surface: 57.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01181522
COMGENEX-ZINC06683363