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PUBCHEM-ZINC02774381

 MMsINC code: MMs02922064
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(N)c1ccc(NC(=O)C(CC)CC)cc1
InChI:   InChI=1/C13H18N2O2/c1-3-9(4-2)13(17)15-11-7-5-10(6-8-11)12(14)16/h5-9H,3-4H2,1-2H3,(H2,14,16)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -3.28043  SlogP: 2.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297763  Sterimol/B1: 2.62839  Sterimol/B2: 2.84461  Sterimol/B3: 2.94324
  Sterimol/B4: 6.32681  Sterimol/L: 14.7016 
 
 Surface and Volume Properties
  Accessible surface: 471.477  Positive charged surface: 303.378  Negative charged surface: 168.099  Volume: 238.625
  Hydrophobic surface: 295.169  Hydrophilic surface: 176.308
 
 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.