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CHEMBLOCK-ZINC01432580

 MMsINC code: MMs00524525
Type: Neutral
Formula: C18H20N2O3
SMILES:   O1C(Cc2ccccc2)(C)C(O)(N(Nc2ccccc2)C1=O)C
InChI:   InChI=1/C18H20N2O3/c1-17(13-14-9-5-3-6-10-14)18(2,22)20(16(21)23-17)19-15-11-7-4-8-12-15/h3-12,19,22H,13H2,1-2H3/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.74114  SlogP: 3.17557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834705  Sterimol/B1: 2.65277  Sterimol/B2: 3.64994  Sterimol/B3: 4.4042
  Sterimol/B4: 6.77387  Sterimol/L: 16.1147 
 
 Surface and Volume Properties
  Accessible surface: 535.401  Positive charged surface: 300.542  Negative charged surface: 234.859  Volume: 304.5
  Hydrophobic surface: 412.657  Hydrophilic surface: 122.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.