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PUBCHEM-ZINC06037021

 MMsINC code: MMs03507000
Type: Neutral
Formula: C16H33N5O5
SMILES:   O1C(OC2C(O)C(N(C(=O)CN)C)C(O)CC2N)C(N)CCC1C(N)C
InChI:   InChI=1/C16H33N5O5/c1-7(18)11-4-3-8(19)16(25-11)26-15-9(20)5-10(22)13(14(15)24)21(2)12(23)6-17/h7-11,13-16,22,24H,3-6,17-20H2,1-2H3/t7-,8+,9-,10+,11-,13+,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.47 g/mol  logS: 0.58631  SlogP: -3.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297098  Sterimol/B1: 3.03356  Sterimol/B2: 4.28815  Sterimol/B3: 5.14932
  Sterimol/B4: 6.95922  Sterimol/L: 13.5013 
 
 Surface and Volume Properties
  Accessible surface: 531.697  Positive charged surface: 450.191  Negative charged surface: 81.5059  Volume: 349.625
  Hydrophobic surface: 268.301  Hydrophilic surface: 263.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03507001
PUBCHEM-ZINC06037021