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ASINEX-ZINC02294892

 MMsINC code: MMs00268029
Type: Neutral
Formula: C19H24N2O3
SMILES:   OC(CN(CCO)CCO)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H24N2O3/c22-11-9-20(10-12-23)13-15(24)14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,15,22-24H,9-14H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -2.70574  SlogP: 1.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116913  Sterimol/B1: 2.82173  Sterimol/B2: 4.01689  Sterimol/B3: 4.48793
  Sterimol/B4: 9.00145  Sterimol/L: 13.7447 
 
 Surface and Volume Properties
  Accessible surface: 583.469  Positive charged surface: 400.461  Negative charged surface: 172.077  Volume: 328.125
  Hydrophobic surface: 475.158  Hydrophilic surface: 108.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00268030
ASINEX-ZINC02294892