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ENAMINE-ZINC05937365

 MMsINC code: MMs01646351
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(Nc1cc(cc(c1)C)C)CCNC(=O)C
InChI:   InChI=1/C13H18N2O2/c1-9-6-10(2)8-12(7-9)15-13(17)4-5-14-11(3)16/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.59666  SlogP: 1.76814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213968  Sterimol/B1: 2.37533  Sterimol/B2: 2.4334  Sterimol/B3: 3.29626
  Sterimol/B4: 6.64065  Sterimol/L: 16.3185 
 
 Surface and Volume Properties
  Accessible surface: 503.773  Positive charged surface: 333.608  Negative charged surface: 170.165  Volume: 240.75
  Hydrophobic surface: 404.004  Hydrophilic surface: 99.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.