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ASINEX-ZINC04174414

 MMsINC code: MMs00315196
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1c2c(C3CC1(N(C)C(O)=C3C(=O)Nc1ccc(cc1)C(OCC)=O)C)cccc2
InChI:   InChI=1/C23H24N2O5/c1-4-29-22(28)14-9-11-15(12-10-14)24-20(26)19-17-13-23(2,25(3)21(19)27)30-18-8-6-5-7-16(17)18/h5-12,17,27H,4,13H2,1-3H3,(H,24,26)/t17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.07618  SlogP: 3.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435064  Sterimol/B1: 3.69942  Sterimol/B2: 4.08498  Sterimol/B3: 4.83262
  Sterimol/B4: 6.40269  Sterimol/L: 19.0814 
 
 Surface and Volume Properties
  Accessible surface: 682.675  Positive charged surface: 448.627  Negative charged surface: 234.048  Volume: 383.125
  Hydrophobic surface: 543.641  Hydrophilic surface: 139.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00315197
ASINEX-ZINC04174414


MMs00315198
ASINEX-ZINC04174414


MMs00315199
ASINEX-ZINC04174414