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ENAMINE-ZINC05272611

 MMsINC code: MMs01607030
Type: Neutral
Formula: C22H28N4O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC)COC(=O)c1cc(ccc1C)C)CCCC
InChI:   InChI=1/C22H28N4O4/c1-5-7-11-26-19-18(20(27)24-22(26)29)25(10-6-2)17(23-19)13-30-21(28)16-12-14(3)8-9-15(16)4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,24,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -5.29679  SlogP: 4.26964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172459  Sterimol/B1: 2.44293  Sterimol/B2: 4.57454  Sterimol/B3: 5.16166
  Sterimol/B4: 11.0694  Sterimol/L: 15.9595 
 
 Surface and Volume Properties
  Accessible surface: 720.04  Positive charged surface: 484.459  Negative charged surface: 235.581  Volume: 400
  Hydrophobic surface: 521.743  Hydrophilic surface: 198.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.