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IFLAB-ZINC04271939

 MMsINC code: MMs02032987
Type: Neutral
Formula: C22H31N3O4
SMILES:   O(C(C)C)CCCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C22H31N3O4/c1-5-24(6-2)20(26)15-25-14-18(17-10-7-8-11-19(17)25)21(27)22(28)23-12-9-13-29-16(3)4/h7-8,10-11,14,16H,5-6,9,12-13,15H2,1-4H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.7661  SlogP: 2.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381952  Sterimol/B1: 2.24545  Sterimol/B2: 2.43591  Sterimol/B3: 5.66156
  Sterimol/B4: 10.9539  Sterimol/L: 21.2335 
 
 Surface and Volume Properties
  Accessible surface: 752.946  Positive charged surface: 506.406  Negative charged surface: 240.512  Volume: 409.875
  Hydrophobic surface: 556.552  Hydrophilic surface: 196.394
 
 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.