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PUBCHEM-ZINC05763222

 MMsINC code: MMs03376497
Type: Neutral
Formula: C17H34N4O5
SMILES:   O1C(OC2CCC(OC)C(O)C2N(C(=O)CN)C)C(N)CCC1C(N)C
InChI:   InChI=1/C17H34N4O5/c1-9(19)11-5-4-10(20)17(25-11)26-12-6-7-13(24-3)16(23)15(12)21(2)14(22)8-18/h9-13,15-17,23H,4-8,18-20H2,1-3H3/t9-,10-,11-,12+,13-,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.482 g/mol  logS: -0.26928  SlogP: -1.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175362  Sterimol/B1: 2.11363  Sterimol/B2: 3.00509  Sterimol/B3: 5.24421
  Sterimol/B4: 7.36191  Sterimol/L: 14.2477 
 
 Surface and Volume Properties
  Accessible surface: 617.291  Positive charged surface: 517.454  Negative charged surface: 99.837  Volume: 360
  Hydrophobic surface: 382.798  Hydrophilic surface: 234.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03376498
PUBCHEM-ZINC05763222