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ASINEX-ZINC04984312

 MMsINC code: MMs00422148
Type: Neutral
Formula: C22H30N2O5
SMILES:   O(CCC)c1ccccc1C(=O)N1CCNC(=O)C1CC(OC1CCCCC1)=O
InChI:   InChI=1/C22H30N2O5/c1-2-14-28-19-11-7-6-10-17(19)22(27)24-13-12-23-21(26)18(24)15-20(25)29-16-8-4-3-5-9-16/h6-7,10-11,16,18H,2-5,8-9,12-15H2,1H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -4.08702  SlogP: 2.682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16322  Sterimol/B1: 2.447  Sterimol/B2: 2.7292  Sterimol/B3: 7.50884
  Sterimol/B4: 8.54329  Sterimol/L: 17.3984 
 
 Surface and Volume Properties
  Accessible surface: 701.041  Positive charged surface: 505.204  Negative charged surface: 195.837  Volume: 391.75
  Hydrophobic surface: 568.431  Hydrophilic surface: 132.61
 
 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.