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NIH-ZINC00219811

 MMsINC code: MMs02520568
Type: Neutral
Formula: C13H20N2O2
SMILES:   O=C1N(C(CC1)C(=O)NC1CC1)C1CCCC1
InChI:   InChI=1/C13H20N2O2/c16-12-8-7-11(13(17)14-9-5-6-9)15(12)10-3-1-2-4-10/h9-11H,1-8H2,(H,14,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.57052  SlogP: 1.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10499  Sterimol/B1: 2.64773  Sterimol/B2: 3.02251  Sterimol/B3: 3.90052
  Sterimol/B4: 6.75479  Sterimol/L: 13.1595 
 
 Surface and Volume Properties
  Accessible surface: 473.163  Positive charged surface: 344.38  Negative charged surface: 128.783  Volume: 240
  Hydrophobic surface: 379.712  Hydrophilic surface: 93.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.