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ASINEX-ZINC04970663

 MMsINC code: MMs00418616
Type: Neutral
Formula: C23H25FN2O4
SMILES:   Fc1ccc(cc1)CN(CC1OCCC1)C(=O)CN1c2c(OC(C)C1=O)cccc2
InChI:   InChI=1/C23H25FN2O4/c1-16-23(28)26(20-6-2-3-7-21(20)30-16)15-22(27)25(14-19-5-4-12-29-19)13-17-8-10-18(24)11-9-17/h2-3,6-11,16,19H,4-5,12-15H2,1H3/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -4.83189  SlogP: 3.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156378  Sterimol/B1: 2.61867  Sterimol/B2: 5.24771  Sterimol/B3: 5.62481
  Sterimol/B4: 8.06577  Sterimol/L: 14.738 
 
 Surface and Volume Properties
  Accessible surface: 659.967  Positive charged surface: 430.296  Negative charged surface: 229.671  Volume: 389.25
  Hydrophobic surface: 585.65  Hydrophilic surface: 74.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.