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CHEMBRIDGE-ZINC02741488

 MMsINC code: MMs00714669
Type: Neutral
Formula: C12H16N2O2
SMILES:   O=C(N)c1ccc(NC(=O)CCCC)cc1
InChI:   InChI=1/C12H16N2O2/c1-2-3-4-11(15)14-10-7-5-9(6-8-10)12(13)16/h5-8H,2-4H2,1H3,(H2,13,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -3.07866  SlogP: 1.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197448  Sterimol/B1: 2.55248  Sterimol/B2: 2.58189  Sterimol/B3: 3.18443
  Sterimol/B4: 5.33835  Sterimol/L: 16.23 
 
 Surface and Volume Properties
  Accessible surface: 467.94  Positive charged surface: 310.893  Negative charged surface: 157.046  Volume: 220
  Hydrophobic surface: 297.026  Hydrophilic surface: 170.914
 
 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.