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PUBCHEM-ZINC05883013

MMsINC code: MMs03427244

Type: Neutral
Formula: C17H22N2O2
SMILES:   O(CCCCC)C=1NC(=O)C(C)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C17H22N2O2/c1-3-4-8-11-21-17-18-15(13(2)16(20)19-17)12-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=19.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -4.44796  SlogP: 3.19567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546296  Sterimol/B1: 3.29447  Sterimol/B2: 3.46995  Sterimol/B3: 4.45025
  Sterimol/B4: 6.88504  Sterimol/L: 16.1583 
 
 Surface and Volume Properties
  Accessible surface: 566.582  Positive charged surface: 391.397  Negative charged surface: 175.185  Volume: 297.5
  Hydrophobic surface: 448.73  Hydrophilic surface: 117.852
 
 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.