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NCID-ZINC01861275

 MMsINC code: MMs02373772
Type: Neutral
Formula: C17H22N2O4
SMILES:   O=C1NC(=O)N(COCCCO)C(Cc2ccccc2)=C1CC
InChI:   InChI=1/C17H22N2O4/c1-2-14-15(11-13-7-4-3-5-8-13)19(12-23-10-6-9-20)17(22)18-16(14)21/h3-5,7-8,20H,2,6,9-12H2,1H3,(H,18,21,22)

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Potential Energy
Epot(MMFF94)=48.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.81477  SlogP: 1.80147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272732  Sterimol/B1: 2.38185  Sterimol/B2: 2.43844  Sterimol/B3: 7.10875
  Sterimol/B4: 8.90276  Sterimol/L: 14.5266 
 
 Surface and Volume Properties
  Accessible surface: 560.021  Positive charged surface: 359.908  Negative charged surface: 200.113  Volume: 305.875
  Hydrophobic surface: 361.958  Hydrophilic surface: 198.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.