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PUBCHEM-ZINC06792280

 MMsINC code: MMs03860681
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.336 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: 0.160505  Sterimol/B1: 2.25924  Sterimol/B2: 3.55507  Sterimol/B3: 3.85962
  Sterimol/B4: 7.48661  Sterimol/L: 11.6043 
 
 Surface and Volume Properties
  Accessible surface: 451.517  Positive charged surface: 331.667  Negative charged surface: 119.851  Volume: 232.875
  Hydrophobic surface: 324.906  Hydrophilic surface: 126.611
 
 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.