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PUBCHEM-ZINC06416641

 MMsINC code: MMs03717724
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC12CCCC2
InChI:   InChI=1/C17H27N3O3/c1-11-6-5-7-13(12(11)2)18-14(21)10-20-15(22)17(19-16(20)23)8-3-4-9-17/h11-13H,3-10H2,1-2H3,(H,18,21)(H,19,23)/t11-,12+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -3.35111  SlogP: 1.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497313  Sterimol/B1: 3.03233  Sterimol/B2: 3.94259  Sterimol/B3: 3.99058
  Sterimol/B4: 5.27799  Sterimol/L: 17.4478 
 
 Surface and Volume Properties
  Accessible surface: 577.214  Positive charged surface: 414.721  Negative charged surface: 162.494  Volume: 316
  Hydrophobic surface: 415.422  Hydrophilic surface: 161.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.