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ENAMINE-ZINC03592946

 MMsINC code: MMs01519331
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1N(CC(=O)N2CCC(CC2)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C17H27N3O3/c1-13-6-10-19(11-7-13)14(21)12-20-15(22)17(18-16(20)23)8-4-2-3-5-9-17/h13H,2-12H2,1H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -3.3568  SlogP: 1.8897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661435  Sterimol/B1: 2.48708  Sterimol/B2: 3.77828  Sterimol/B3: 4.12373
  Sterimol/B4: 5.48409  Sterimol/L: 17.1273 
 
 Surface and Volume Properties
  Accessible surface: 557.737  Positive charged surface: 407.97  Negative charged surface: 149.767  Volume: 314.375
  Hydrophobic surface: 436.291  Hydrophilic surface: 121.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.