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PUBCHEM-ZINC05581612

 MMsINC code: MMs03313515
Type: Neutral
Formula: C11H16N2O2
SMILES:   OC(=O)C(N)CCCc1ccccc1N
InChI:   InChI=1/C11H16N2O2/c12-9-6-2-1-4-8(9)5-3-7-10(13)11(14)15/h1-2,4,6,10H,3,5,7,12-13H2,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -1.23153  SlogP: 1.00337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739587  Sterimol/B1: 2.49502  Sterimol/B2: 2.75251  Sterimol/B3: 3.74059
  Sterimol/B4: 5.66576  Sterimol/L: 13.9882 
 
 Surface and Volume Properties
  Accessible surface: 438.541  Positive charged surface: 284.279  Negative charged surface: 154.262  Volume: 209
  Hydrophobic surface: 250.709  Hydrophilic surface: 187.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.