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ENAMINE-ZINC06548800

 MMsINC code: MMs01670437
Type: Neutral
Formula: C16H25N3O4
SMILES:   O1CCCC1CNC(=O)CN1C(=O)C2(NC1=O)CCCCCC2
InChI:   InChI=1/C16H25N3O4/c20-13(17-10-12-6-5-9-23-12)11-19-14(21)16(18-15(19)22)7-3-1-2-4-8-16/h12H,1-11H2,(H,17,20)(H,18,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -2.88844  SlogP: 0.9264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507595  Sterimol/B1: 3.0599  Sterimol/B2: 3.60647  Sterimol/B3: 3.85862
  Sterimol/B4: 5.38584  Sterimol/L: 18.2317 
 
 Surface and Volume Properties
  Accessible surface: 577.236  Positive charged surface: 432.375  Negative charged surface: 144.861  Volume: 306.125
  Hydrophobic surface: 434.212  Hydrophilic surface: 143.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.