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COMGENEX-ZINC06871585

 MMsINC code: MMs01218708
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCCOC)c1ccccc1C
InChI:   InChI=1/C23H27N3O4/c1-16-8-6-7-11-18(16)19-15-21(30-26-19)23(28)25-20(22(27)24-12-13-29-2)14-17-9-4-3-5-10-17/h3-11,20-21H,12-15H2,1-2H3,(H,24,27)(H,25,28)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.73917  SlogP: 1.97809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879857  Sterimol/B1: 3.27114  Sterimol/B2: 4.93304  Sterimol/B3: 5.55235
  Sterimol/B4: 6.25988  Sterimol/L: 18.7778 
 
 Surface and Volume Properties
  Accessible surface: 667.929  Positive charged surface: 455.048  Negative charged surface: 212.88  Volume: 396.125
  Hydrophobic surface: 560.607  Hydrophilic surface: 107.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.