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ASINEX-ZINC04860934

 MMsINC code: MMs00387627
Type: Neutral
Formula: C24H32N2O5
SMILES:   O1CCOCC1CN(C(=O)C1CCCCC1)CC1=Cc2cc(OCC)ccc2NC1=O
InChI:   InChI=1/C24H32N2O5/c1-2-30-20-8-9-22-18(13-20)12-19(23(27)25-22)14-26(15-21-16-29-10-11-31-21)24(28)17-6-4-3-5-7-17/h8-9,12-13,17,21H,2-7,10-11,14-16H2,1H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -4.95759  SlogP: 3.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598454  Sterimol/B1: 3.07371  Sterimol/B2: 4.22357  Sterimol/B3: 5.12976
  Sterimol/B4: 6.35392  Sterimol/L: 19.6814 
 
 Surface and Volume Properties
  Accessible surface: 709.653  Positive charged surface: 540.993  Negative charged surface: 168.66  Volume: 416.125
  Hydrophobic surface: 586.985  Hydrophilic surface: 122.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.