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CHEMDIV-ZINC04104513

 MMsINC code: MMs00926819
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(cc1)C)CC
InChI:   InChI=1/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.87527  SlogP: 2.85242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104663  Sterimol/B1: 3.20584  Sterimol/B2: 3.75036  Sterimol/B3: 4.29832
  Sterimol/B4: 8.56193  Sterimol/L: 16.6315 
 
 Surface and Volume Properties
  Accessible surface: 604.307  Positive charged surface: 372.813  Negative charged surface: 231.494  Volume: 327.875
  Hydrophobic surface: 465.187  Hydrophilic surface: 139.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.