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ASINEX-ZINC00846861

 MMsINC code: MMs00190473
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1N(C(CC(C)C)C(=O)Nc2cc(ccc2)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C23H24N2O5/c1-4-30-23(29)15-8-7-9-16(13-15)24-20(26)19(12-14(2)3)25-21(27)17-10-5-6-11-18(17)22(25)28/h5-11,13-14,19H,4,12H2,1-3H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -6.19952  SlogP: 3.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649928  Sterimol/B1: 4.09741  Sterimol/B2: 4.25182  Sterimol/B3: 5.46535
  Sterimol/B4: 7.01413  Sterimol/L: 17.4673 
 
 Surface and Volume Properties
  Accessible surface: 709.834  Positive charged surface: 426.062  Negative charged surface: 283.772  Volume: 386.375
  Hydrophobic surface: 529.76  Hydrophilic surface: 180.074
 
 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: no related molecules available.