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ASINEX-ZINC00813567

 MMsINC code: MMs00176982
Type: Neutral
Formula: C23H22N2O3
SMILES:   O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O3/c1-14-7-9-16(10-8-14)21-20(15(2)26)22(27)23(28)25(21)12-11-17-13-24-19-6-4-3-5-18(17)19/h3-10,13,20-21,24H,11-12H2,1-2H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.59359  SlogP: 3.47209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154373  Sterimol/B1: 2.07967  Sterimol/B2: 2.85574  Sterimol/B3: 5.34577
  Sterimol/B4: 9.6962  Sterimol/L: 16.1074 
 
 Surface and Volume Properties
  Accessible surface: 627.207  Positive charged surface: 350.554  Negative charged surface: 272.104  Volume: 364.25
  Hydrophobic surface: 470.105  Hydrophilic surface: 157.102
 
 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


MMs00176983
ASINEX-ZINC00813567


MMs00176984
ASINEX-ZINC00813567


MMs00176985
ASINEX-ZINC00813567