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NCID-ZINC01644627

 MMsINC code: MMs02285662
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(Cc1ccccc1)c1nc(OCc2ccccc2)ncc1C(O)CC
InChI:   InChI=1/C21H22N2O3/c1-2-19(24)18-13-22-21(26-15-17-11-7-4-8-12-17)23-20(18)25-14-16-9-5-3-6-10-16/h3-13,19,24H,2,14-15H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.1373  SlogP: 4.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711568  Sterimol/B1: 2.40122  Sterimol/B2: 3.32641  Sterimol/B3: 4.19086
  Sterimol/B4: 9.07316  Sterimol/L: 17.7977 
 
 Surface and Volume Properties
  Accessible surface: 664.954  Positive charged surface: 419.756  Negative charged surface: 245.199  Volume: 350.625
  Hydrophobic surface: 555.693  Hydrophilic surface: 109.261
 
 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.