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PUBCHEM-ZINC06233333

 MMsINC code: MMs03626900
Type: Neutral
Formula: C16H23N3O4
SMILES:   O1CC(CN(C2CCN(CC2)C(=O)c2noc(c2)C)C1=O)(C)C
InChI:   InChI=1/C16H23N3O4/c1-11-8-13(17-23-11)14(20)18-6-4-12(5-7-18)19-9-16(2,3)10-22-15(19)21/h8,12H,4-7,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -1.98761  SlogP: 2.06602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629949  Sterimol/B1: 2.57836  Sterimol/B2: 3.22114  Sterimol/B3: 4.11865
  Sterimol/B4: 5.95095  Sterimol/L: 17.5268 
 
 Surface and Volume Properties
  Accessible surface: 550.98  Positive charged surface: 371.019  Negative charged surface: 179.961  Volume: 302
  Hydrophobic surface: 422.61  Hydrophilic surface: 128.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.