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COMGENEX-ZINC06754105

 MMsINC code: MMs01199943
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NC1CC1)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O3/c1-15-7-9-17(10-8-15)19-14-21(29-26-19)23(28)25-20(22(27)24-18-11-12-18)13-16-5-3-2-4-6-16/h2-10,18,20-21H,11-14H2,1H3,(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)=106.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.14891  SlogP: 2.49409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617367  Sterimol/B1: 2.70813  Sterimol/B2: 5.05201  Sterimol/B3: 6.36643
  Sterimol/B4: 7.90905  Sterimol/L: 17.9049 
 
 Surface and Volume Properties
  Accessible surface: 709.776  Positive charged surface: 411.26  Negative charged surface: 298.516  Volume: 390.125
  Hydrophobic surface: 558.025  Hydrophilic surface: 151.751
 
 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.