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PUBCHEM-ZINC04617885

 MMsINC code: MMs03142327
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(C1CCCCC1)C=1NC(=O)C(C)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C18H22N2O2/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=25.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -4.35968  SlogP: 3.33817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1175  Sterimol/B1: 3.43097  Sterimol/B2: 3.5382  Sterimol/B3: 4.22323
  Sterimol/B4: 7.78806  Sterimol/L: 14.0553 
 
 Surface and Volume Properties
  Accessible surface: 540.748  Positive charged surface: 361.413  Negative charged surface: 179.336  Volume: 300.375
  Hydrophobic surface: 449.924  Hydrophilic surface: 90.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.