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PUBCHEM-ZINC03629560

 MMsINC code: MMs03026932
Type: Neutral
Formula: C15H21N3O3
SMILES:   O=C1N(C2CCCCC2)C(=O)N(C2=C1CCC2)CC(=O)N
InChI:   InChI=1/C15H21N3O3/c16-13(19)9-17-12-8-4-7-11(12)14(20)18(15(17)21)10-5-2-1-3-6-10/h10H,1-9H2,(H2,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -2.37361  SlogP: 1.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110432  Sterimol/B1: 3.53323  Sterimol/B2: 3.62666  Sterimol/B3: 5.24562
  Sterimol/B4: 5.42425  Sterimol/L: 13.5087 
 
 Surface and Volume Properties
  Accessible surface: 508.896  Positive charged surface: 373.746  Negative charged surface: 135.151  Volume: 275.375
  Hydrophobic surface: 359.607  Hydrophilic surface: 149.289
 
 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.