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PEAKDALE-ZINC01741549

 MMsINC code: MMs02615126
Type: Neutral
Formula: C16H24N2O2
SMILES:   o1cccc1C(=O)N(C1CC1)C1CCN(CC1)CCC
InChI:   InChI=1/C16H24N2O2/c1-2-9-17-10-7-14(8-11-17)18(13-5-6-13)16(19)15-4-3-12-20-15/h3-4,12-14H,2,5-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.70822  SlogP: 2.7586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103436  Sterimol/B1: 3.38354  Sterimol/B2: 3.43345  Sterimol/B3: 4.13514
  Sterimol/B4: 6.55873  Sterimol/L: 14.6926 
 
 Surface and Volume Properties
  Accessible surface: 504.027  Positive charged surface: 355.923  Negative charged surface: 148.104  Volume: 284.25
  Hydrophobic surface: 422.842  Hydrophilic surface: 81.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02615127
PEAKDALE-ZINC01741549