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COMGENEX-ZINC06676153

 MMsINC code: MMs01178524
Type: Neutral
Formula: C23H22N2O3
SMILES:   O1C(CCC1=O)C(=O)N(C(C)c1ccccc1)Cc1c2c(ncc1)cccc2
InChI:   InChI=1/C23H22N2O3/c1-16(17-7-3-2-4-8-17)25(23(27)21-11-12-22(26)28-21)15-18-13-14-24-20-10-6-5-9-19(18)20/h2-10,13-14,16,21H,11-12,15H2,1H3/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.74937  SlogP: 4.3921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163983  Sterimol/B1: 2.2145  Sterimol/B2: 2.51508  Sterimol/B3: 5.92645
  Sterimol/B4: 9.12889  Sterimol/L: 15.1139 
 
 Surface and Volume Properties
  Accessible surface: 595.822  Positive charged surface: 357.051  Negative charged surface: 235.212  Volume: 359.625
  Hydrophobic surface: 470.277  Hydrophilic surface: 125.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.