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PUBCHEM-ZINC06403889

 MMsINC code: MMs03708505
Type: Neutral
Formula: C15H27N3O3
SMILES:   O(CC)C1CCC(N=NC2CC(C(O)=O)C(N)CC2)CC1
InChI:   InChI=1/C15H27N3O3/c1-2-21-12-6-3-10(4-7-12)17-18-11-5-8-14(16)13(9-11)15(19)20/h10-14H,2-9,16H2,1H3,(H,19,20)/b18-17+/t10-,11-,12-,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.399 g/mol  logS: -1.25356  SlogP: 2.3669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074696  Sterimol/B1: 3.1055  Sterimol/B2: 3.52984  Sterimol/B3: 4.28284
  Sterimol/B4: 4.78789  Sterimol/L: 17.7989 
 
 Surface and Volume Properties
  Accessible surface: 578.313  Positive charged surface: 453.585  Negative charged surface: 124.728  Volume: 298
  Hydrophobic surface: 416.047  Hydrophilic surface: 162.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.