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PUBCHEM-ZINC06418859

 MMsINC code: MMs03720122
Type: Neutral
Formula: C14H20N2O2
SMILES:   OC(=O)C1N(CCCC1)C(CC)c1cccnc1
InChI:   InChI=1/C14H20N2O2/c1-2-12(11-6-5-8-15-10-11)16-9-4-3-7-13(16)14(17)18/h5-6,8,10,12-13H,2-4,7,9H2,1H3,(H,17,18)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.27716  SlogP: 2.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292757  Sterimol/B1: 2.53729  Sterimol/B2: 3.08681  Sterimol/B3: 6.03005
  Sterimol/B4: 6.16232  Sterimol/L: 12.0149 
 
 Surface and Volume Properties
  Accessible surface: 452.293  Positive charged surface: 320.277  Negative charged surface: 132.016  Volume: 247.375
  Hydrophobic surface: 339.811  Hydrophilic surface: 112.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03720123
PUBCHEM-ZINC06418859