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ACROSORGANICS-ZINC04685856

 MMsINC code: MMs00018472
Type: Neutral
Formula: C20H20N2O3
SMILES:   O=C1C2N(C(=O)C1C(=O)C)C(C1C2c2c3c(C1)cccc3[nH]c2)(C)C
InChI:   InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,14,16-17,21H,7H2,1-3H3/t12-,14+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.28979  SlogP: 2.20107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173713  Sterimol/B1: 2.56617  Sterimol/B2: 2.82812  Sterimol/B3: 5.28885
  Sterimol/B4: 6.97254  Sterimol/L: 14.2762 
 
 Surface and Volume Properties
  Accessible surface: 529.02  Positive charged surface: 309.334  Negative charged surface: 216.122  Volume: 313.875
  Hydrophobic surface: 364.078  Hydrophilic surface: 164.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.