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PUBCHEM-ZINC06815385

 MMsINC code: MMs03865913
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1N(CCC1)C(C)c1ccncc1C
InChI:   InChI=1/C13H18N2O2/c1-9-8-14-6-5-11(9)10(2)15-7-3-4-12(15)13(16)17/h5-6,8,10,12H,3-4,7H2,1-2H3,(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)=108.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.03409  SlogP: 2.09552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185083  Sterimol/B1: 2.52629  Sterimol/B2: 3.09394  Sterimol/B3: 4.89016
  Sterimol/B4: 6.24165  Sterimol/L: 11.6762 
 
 Surface and Volume Properties
  Accessible surface: 429.36  Positive charged surface: 317.468  Negative charged surface: 111.891  Volume: 230
  Hydrophobic surface: 325.312  Hydrophilic surface: 104.048
 
 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.