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PUBCHEM-ZINC05907333

 MMsINC code: MMs03439186
Type: Neutral
Formula: C17H29N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C1NCCC1)C(CC)C
InChI:   InChI=1/C17H29N3O4/c1-3-11(2)14(17(23)24)19-15(21)12-6-9-20(10-7-12)16(22)13-5-4-8-18-13/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24)/t11-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.436 g/mol  logS: -1.69968  SlogP: 0.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645509  Sterimol/B1: 2.33245  Sterimol/B2: 3.26771  Sterimol/B3: 3.92213
  Sterimol/B4: 8.22545  Sterimol/L: 16.3377 
 
 Surface and Volume Properties
  Accessible surface: 602.018  Positive charged surface: 439.371  Negative charged surface: 162.647  Volume: 333.625
  Hydrophobic surface: 403.643  Hydrophilic surface: 198.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.