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ENAMINE-ZINC03321590

 MMsINC code: MMs01370453
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(CC(=O)NCC2CCCCC2)C(=O)NC12CCCC2
InChI:   InChI=1/C16H25N3O3/c20-13(17-10-12-6-2-1-3-7-12)11-19-14(21)16(18-15(19)22)8-4-5-9-16/h12H,1-11H2,(H,17,20)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -3.33735  SlogP: 1.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411235  Sterimol/B1: 3.18506  Sterimol/B2: 3.61229  Sterimol/B3: 4.02555
  Sterimol/B4: 4.0961  Sterimol/L: 17.8679 
 
 Surface and Volume Properties
  Accessible surface: 567.105  Positive charged surface: 419.712  Negative charged surface: 147.393  Volume: 300.875
  Hydrophobic surface: 436.568  Hydrophilic surface: 130.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.