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ENAMINE-ZINC04964918

 MMsINC code: MMs01570301
Type: Neutral
Formula: C17H20N2O2
SMILES:   Oc1cc(ccc1)\C=C(/C(=O)NC1CCCCC1C)\C#N
InChI:   InChI=1/C17H20N2O2/c1-12-5-2-3-8-16(12)19-17(21)14(11-18)9-13-6-4-7-15(20)10-13/h4,6-7,9-10,12,16,20H,2-3,5,8H2,1H3,(H,19,21)/b14-9+/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -3.73475  SlogP: 2.99408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856823  Sterimol/B1: 2.35546  Sterimol/B2: 2.55034  Sterimol/B3: 5.48527
  Sterimol/B4: 5.98071  Sterimol/L: 15.2731 
 
 Surface and Volume Properties
  Accessible surface: 533.655  Positive charged surface: 333.59  Negative charged surface: 200.065  Volume: 286.125
  Hydrophobic surface: 388.305  Hydrophilic surface: 145.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.