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COMGENEX-ZINC06872313

 MMsINC code: MMs01219279
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NC(C)C)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-15(2)23-21(26)19(13-16-9-5-3-6-10-16)24-22(27)20-14-18(25-28-20)17-11-7-4-8-12-17/h3-12,15,19-20H,13-14H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.77703  SlogP: 2.43167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101419  Sterimol/B1: 2.39162  Sterimol/B2: 2.72075  Sterimol/B3: 4.97778
  Sterimol/B4: 10.6047  Sterimol/L: 16.9419 
 
 Surface and Volume Properties
  Accessible surface: 678.51  Positive charged surface: 399.505  Negative charged surface: 279.004  Volume: 377.375
  Hydrophobic surface: 541.243  Hydrophilic surface: 137.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.