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IFLAB-ZINC02456133

 MMsINC code: MMs01989461
Type: Neutral
Formula: C10H14N2O2
SMILES:   OC(=O)c1cc(N(CC)CC)cnc1
InChI:   InChI=1/C10H14N2O2/c1-3-12(4-2)9-5-8(10(13)14)6-11-7-9/h5-7H,3-4H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.67797  SlogP: 1.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093759  Sterimol/B1: 2.27431  Sterimol/B2: 2.64663  Sterimol/B3: 3.7349
  Sterimol/B4: 6.42181  Sterimol/L: 12.1809 
 
 Surface and Volume Properties
  Accessible surface: 402.539  Positive charged surface: 286.677  Negative charged surface: 115.862  Volume: 194.5
  Hydrophobic surface: 228.73  Hydrophilic surface: 173.809
 
 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


MMs01989462
IFLAB-ZINC02456133