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PUBCHEM-ZINC05763225

 MMsINC code: MMs03376503
Type: Neutral
Formula: C16H33N5O4
SMILES:   O1C(OC2C(O)C(N(C(=O)CN)C)CCC2N)C(N)CCC1C(N)C
InChI:   InChI=1/C16H33N5O4/c1-8(18)12-6-4-10(20)16(24-12)25-15-9(19)3-5-11(14(15)23)21(2)13(22)7-17/h8-12,14-16,23H,3-7,17-20H2,1-2H3/t8-,9+,10-,11-,12-,14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.471 g/mol  logS: 0.182  SlogP: -2.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153268  Sterimol/B1: 2.56675  Sterimol/B2: 2.62463  Sterimol/B3: 6.20946
  Sterimol/B4: 8.17465  Sterimol/L: 15.0989 
 
 Surface and Volume Properties
  Accessible surface: 614.943  Positive charged surface: 512.342  Negative charged surface: 102.602  Volume: 350.125
  Hydrophobic surface: 347.696  Hydrophilic surface: 267.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03376504
PUBCHEM-ZINC05763225