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ENAMINE-ZINC03505275

 MMsINC code: MMs01479319
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1c2CCCCCc2nc2c1cccc2
InChI:   InChI=1/C22H26N2O4/c25-20(23-13-15-7-6-12-27-15)14-28-22(26)21-16-8-2-1-3-10-18(16)24-19-11-5-4-9-17(19)21/h4-5,9,11,15H,1-3,6-8,10,12-14H2,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.82677  SlogP: 2.95564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398349  Sterimol/B1: 2.65247  Sterimol/B2: 3.63165  Sterimol/B3: 3.89046
  Sterimol/B4: 9.97618  Sterimol/L: 18.8002 
 
 Surface and Volume Properties
  Accessible surface: 680.961  Positive charged surface: 465.162  Negative charged surface: 210.264  Volume: 370.875
  Hydrophobic surface: 574.141  Hydrophilic surface: 106.82
 
 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.