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PUBCHEM-ZINC06020441

 MMsINC code: MMs03495522
Type: Neutral
Formula: C16H27N3O3
SMILES:   OC(=O)CCCC(=O)C(NC)(N)C(CC1C=CC(N)C=C1)C
InChI:   InChI=1/C16H27N3O3/c1-11(10-12-6-8-13(17)9-7-12)16(18,19-2)14(20)4-3-5-15(21)22/h6-9,11-13,19H,3-5,10,17-18H2,1-2H3,(H,21,22)/t11-,12-,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -0.92468  SlogP: 0.7805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0663677  Sterimol/B1: 3.50938  Sterimol/B2: 3.55742  Sterimol/B3: 4.13711
  Sterimol/B4: 6.79053  Sterimol/L: 17.2922 
 
 Surface and Volume Properties
  Accessible surface: 559.105  Positive charged surface: 395.693  Negative charged surface: 163.412  Volume: 306.875
  Hydrophobic surface: 266.294  Hydrophilic surface: 292.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.