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NCID-ZINC01598886

 MMsINC code: MMs02252330
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(Cc1ccc(N)cc1)CCOCc1ccc(N)cc1
InChI:   InChI=1/C16H20N2O2/c17-15-5-1-13(2-6-15)11-19-9-10-20-12-14-3-7-16(18)8-4-14/h1-8H,9-12,17-18H2

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Potential Energy
Epot(MMFF94)=74.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.85338  SlogP: 3.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735728  Sterimol/B1: 3.10153  Sterimol/B2: 3.91485  Sterimol/B3: 4.77432
  Sterimol/B4: 5.62847  Sterimol/L: 15.047 
 
 Surface and Volume Properties
  Accessible surface: 577.694  Positive charged surface: 407.304  Negative charged surface: 170.389  Volume: 281.75
  Hydrophobic surface: 435.333  Hydrophilic surface: 142.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.