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NCID-ZINC06040242

 MMsINC code: MMs02518491
Type: Neutral
Formula: C16H26N4O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCCN1CCOCC1
InChI:   InChI=1/C16H26N4O6/c21-10-11-13(22)14(23)15(26-11)20-5-2-12(18-16(20)24)17-3-1-4-19-6-8-25-9-7-19/h2,5,11,13-15,21-23H,1,3-4,6-10H2,(H,17,18,24)/t11-,13+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.406 g/mol  logS: -0.35756  SlogP: -1.9149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234045  Sterimol/B1: 2.71461  Sterimol/B2: 3.49163  Sterimol/B3: 3.49292
  Sterimol/B4: 6.33802  Sterimol/L: 20.1816 
 
 Surface and Volume Properties
  Accessible surface: 636.254  Positive charged surface: 506.168  Negative charged surface: 130.086  Volume: 339.75
  Hydrophobic surface: 414.592  Hydrophilic surface: 221.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02518492
NCID-ZINC06040242