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ASINEX-ZINC06677885

 MMsINC code: MMs00442288
Type: Neutral
Formula: C12H16N2O2
SMILES:   OC(=O)c1cc(ncc1)N1CC(CCC1)C
InChI:   InChI=1/C12H16N2O2/c1-9-3-2-6-14(8-9)11-7-10(12(15)16)4-5-13-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.29073  SlogP: 2.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455615  Sterimol/B1: 2.77861  Sterimol/B2: 3.30042  Sterimol/B3: 3.30938
  Sterimol/B4: 5.67514  Sterimol/L: 14.0861 
 
 Surface and Volume Properties
  Accessible surface: 437.639  Positive charged surface: 323.693  Negative charged surface: 113.946  Volume: 216
  Hydrophobic surface: 300.379  Hydrophilic surface: 137.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00442289
ASINEX-ZINC06677885