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ASINEX-ZINC04230944

 MMsINC code: MMs00320459
Type: Neutral
Formula: C19H24N2O4
SMILES:   O1CCCC1C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCCO
InChI:   InChI=1/C19H24N2O4/c1-13-5-6-16-14(10-13)11-15(18(23)20-16)12-21(7-3-8-22)19(24)17-4-2-9-25-17/h5-6,10-11,17,22H,2-4,7-9,12H2,1H3,(H,20,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.45953  SlogP: 1.72052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965934  Sterimol/B1: 3.81289  Sterimol/B2: 3.8783  Sterimol/B3: 4.93993
  Sterimol/B4: 6.14028  Sterimol/L: 16.318 
 
 Surface and Volume Properties
  Accessible surface: 604.548  Positive charged surface: 421.888  Negative charged surface: 182.66  Volume: 330.875
  Hydrophobic surface: 453.784  Hydrophilic surface: 150.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.