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PUBCHEM-ZINC06452180

 MMsINC code: MMs03740992
Type: Neutral
Formula: C17H26N4O5
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NC(C(=O)NCC1CCCCC1)CO
InChI:   InChI=1/C17H26N4O5/c1-11-8-21(17(26)20-15(11)24)9-14(23)19-13(10-22)16(25)18-7-12-5-3-2-4-6-12/h8,12-13,22H,2-7,9-10H2,1H3,(H,18,25)(H,19,23)(H,20,24,26)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.418 g/mol  logS: -2.64098  SlogP: -0.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037407  Sterimol/B1: 2.38004  Sterimol/B2: 3.24233  Sterimol/B3: 3.88091
  Sterimol/B4: 6.34303  Sterimol/L: 19.653 
 
 Surface and Volume Properties
  Accessible surface: 647.263  Positive charged surface: 462.158  Negative charged surface: 185.105  Volume: 341.125
  Hydrophobic surface: 413.614  Hydrophilic surface: 233.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.