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PUBCHEM-ZINC05763256

 MMsINC code: MMs03376562
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)=193.71 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: 0.307049  Sterimol/B1: 2.32943  Sterimol/B2: 4.87738  Sterimol/B3: 5.03546
  Sterimol/B4: 8.00128  Sterimol/L: 13.2777 
 
 Surface and Volume Properties
  Accessible surface: 594.701  Positive charged surface: 496.913  Negative charged surface: 97.7882  Volume: 361.5
  Hydrophobic surface: 349.828  Hydrophilic surface: 244.873
 
 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


MMs03376563
PUBCHEM-ZINC05763256