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ASINEX-ZINC03093283

 MMsINC code: MMs00285733
Type: Neutral
Formula: C23H30N2O2
SMILES:   O=C(NC(Cc1ccccc1)C)CCCC(=O)NC(Cc1ccccc1)C
InChI:   InChI=1/C23H30N2O2/c1-18(16-20-10-5-3-6-11-20)24-22(26)14-9-15-23(27)25-19(2)17-21-12-7-4-8-13-21/h3-8,10-13,18-19H,9,14-17H2,1-2H3,(H,24,26)(H,25,27)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.21445  SlogP: 3.65144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578112  Sterimol/B1: 2.20779  Sterimol/B2: 2.27503  Sterimol/B3: 5.27271
  Sterimol/B4: 8.35405  Sterimol/L: 18.2243 
 
 Surface and Volume Properties
  Accessible surface: 710.755  Positive charged surface: 457.679  Negative charged surface: 253.075  Volume: 392.5
  Hydrophobic surface: 608.49  Hydrophilic surface: 102.265
 
 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.