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ENAMINE-ZINC03299690

 MMsINC code: MMs01357837
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)c1nc(N(CC2CC2)CCC)ccc1
InChI:   InChI=1/C13H18N2O2/c1-2-8-15(9-10-6-7-10)12-5-3-4-11(14-12)13(16)17/h3-5,10H,2,6-9H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=51.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.64542  SlogP: 2.4062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952122  Sterimol/B1: 2.75795  Sterimol/B2: 3.31111  Sterimol/B3: 4.9903
  Sterimol/B4: 6.68686  Sterimol/L: 12.8721 
 
 Surface and Volume Properties
  Accessible surface: 470.844  Positive charged surface: 322.896  Negative charged surface: 147.948  Volume: 241.625
  Hydrophobic surface: 301.337  Hydrophilic surface: 169.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01357838
ENAMINE-ZINC03299690