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PUBCHEM-ZINC06792116

 MMsINC code: MMs03860503
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1CCCN(C1)C(C)c1cccnc1
InChI:   InChI=1/C13H18N2O2/c1-10(11-4-2-6-14-8-11)15-7-3-5-12(9-15)13(16)17/h2,4,6,8,10,12H,3,5,7,9H2,1H3,(H,16,17)/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.6301  SlogP: 2.0347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100894  Sterimol/B1: 2.1233  Sterimol/B2: 2.85903  Sterimol/B3: 3.77443
  Sterimol/B4: 6.84423  Sterimol/L: 14.1508 
 
 Surface and Volume Properties
  Accessible surface: 452.729  Positive charged surface: 323.219  Negative charged surface: 129.51  Volume: 233
  Hydrophobic surface: 324.862  Hydrophilic surface: 127.867
 
 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: no related molecules available.