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ASINEX-ZINC01366631

 MMsINC code: MMs00249124
Type: Neutral
Formula: C23H30N2O4
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1)CC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C23H30N2O4/c1-28-19-10-9-17-12-18(22(26)24-21(17)13-19)14-25(15-20-8-5-11-29-20)23(27)16-6-3-2-4-7-16/h9-10,12-13,16,20H,2-8,11,14-15H2,1H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.89128  SlogP: 3.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989678  Sterimol/B1: 3.57554  Sterimol/B2: 4.63173  Sterimol/B3: 5.58854
  Sterimol/B4: 6.97046  Sterimol/L: 16.9872 
 
 Surface and Volume Properties
  Accessible surface: 677.232  Positive charged surface: 517.004  Negative charged surface: 160.228  Volume: 389.875
  Hydrophobic surface: 589.216  Hydrophilic surface: 88.016
 
 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.