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OAKWOOD-ZINC04245537

 MMsINC code: MMs02549938
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1CCCN(C1)CCc1ccncc1
InChI:   InChI=1/C13H18N2O2/c16-13(17)12-2-1-8-15(10-12)9-5-11-3-6-14-7-4-11/h3-4,6-7,12H,1-2,5,8-10H2,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.36436  SlogP: 1.42067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721834  Sterimol/B1: 2.62703  Sterimol/B2: 3.51154  Sterimol/B3: 3.95333
  Sterimol/B4: 4.79669  Sterimol/L: 14.7893 
 
 Surface and Volume Properties
  Accessible surface: 468.726  Positive charged surface: 357.881  Negative charged surface: 110.845  Volume: 232.875
  Hydrophobic surface: 359.492  Hydrophilic surface: 109.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.