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ENAMINE-ZINC04964093

 MMsINC code: MMs01570122
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(=O)COC(=O)c1nc2c(cc1)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H27NO4/c1-14(2)17-10-8-15(3)12-20(17)27-21(24)13-26-22(25)19-11-9-16-6-4-5-7-18(16)23-19/h4-7,9,11,14-15,17,20H,8,10,12-13H2,1-3H3/t15-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -6.13481  SlogP: 4.3956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074775  Sterimol/B1: 2.07779  Sterimol/B2: 2.90516  Sterimol/B3: 5.22913
  Sterimol/B4: 8.80315  Sterimol/L: 18.2607 
 
 Surface and Volume Properties
  Accessible surface: 671.184  Positive charged surface: 430.833  Negative charged surface: 235.453  Volume: 369.625
  Hydrophobic surface: 516.269  Hydrophilic surface: 154.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.