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ASINEX-ZINC00282921

 MMsINC code: MMs00107772
Type: Neutral
Formula: C17H18N2O2
SMILES:   O(CC(O)Cn1ccnc1C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H18N2O2/c1-13-18-9-10-19(13)11-15(20)12-21-17-8-4-6-14-5-2-3-7-16(14)17/h2-10,15,20H,11-12H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=73.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -3.39546  SlogP: 3.05102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805701  Sterimol/B1: 2.17281  Sterimol/B2: 4.67302  Sterimol/B3: 5.36297
  Sterimol/B4: 6.08624  Sterimol/L: 16.2115 
 
 Surface and Volume Properties
  Accessible surface: 538.821  Positive charged surface: 340.179  Negative charged surface: 188.871  Volume: 283.875
  Hydrophobic surface: 467.2  Hydrophilic surface: 71.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.