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NCID-ZINC01657942

 MMsINC code: MMs02296011
Type: Neutral
Formula: C14H27N3O3
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)N1CCN(CC1)CCC
InChI:   InChI=1/C14H27N3O3/c1-5-6-16-7-9-17(10-8-16)12(18)11-15-13(19)20-14(2,3)4/h5-11H2,1-4H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.388 g/mol  logS: -1.46385  SlogP: 1.0653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395102  Sterimol/B1: 2.28592  Sterimol/B2: 3.24905  Sterimol/B3: 3.8581
  Sterimol/B4: 6.32467  Sterimol/L: 18.6066 
 
 Surface and Volume Properties
  Accessible surface: 567.861  Positive charged surface: 445.198  Negative charged surface: 122.663  Volume: 292
  Hydrophobic surface: 410.299  Hydrophilic surface: 157.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02296012
NCID-ZINC01657942