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AURORAFEINCHEMIE-ZINC05322989

 MMsINC code: MMs00473772
Type: Neutral
Formula: C20H29N3O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCC(=O)NCCC)cccc2
InChI:   InChI=1/C20H29N3O4/c1-5-10-21-17(24)12-22-18(25)16-11-14-8-6-7-9-15(14)13-23(16)19(26)27-20(2,3)4/h6-9,16H,5,10-13H2,1-4H3,(H,21,24)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -3.54146  SlogP: 2.25717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653286  Sterimol/B1: 2.96328  Sterimol/B2: 4.35788  Sterimol/B3: 4.46673
  Sterimol/B4: 7.74142  Sterimol/L: 19.6422 
 
 Surface and Volume Properties
  Accessible surface: 680.366  Positive charged surface: 474.913  Negative charged surface: 205.453  Volume: 372.75
  Hydrophobic surface: 510.406  Hydrophilic surface: 169.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.