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PUBCHEM-ZINC06824437

 MMsINC code: MMs03868879
Type: Neutral
Formula: C17H28N2O2
SMILES:   O=C1N(CC(C1)C(=O)N1CCCCC1C)C1CCCCC1
InChI:   InChI=1/C17H28N2O2/c1-13-7-5-6-10-18(13)17(21)14-11-16(20)19(12-14)15-8-3-2-4-9-15/h13-15H,2-12H2,1H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.06344  SlogP: 2.5686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710771  Sterimol/B1: 2.03261  Sterimol/B2: 3.35952  Sterimol/B3: 3.59759
  Sterimol/B4: 6.81439  Sterimol/L: 15.8476 
 
 Surface and Volume Properties
  Accessible surface: 532.757  Positive charged surface: 423.157  Negative charged surface: 109.6  Volume: 303
  Hydrophobic surface: 469.903  Hydrophilic surface: 62.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.