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COMGENEX-ZINC06754100

 MMsINC code: MMs01199942
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)=105.999 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: 0.0891833  Sterimol/B1: 2.86226  Sterimol/B2: 5.13153  Sterimol/B3: 5.27122
  Sterimol/B4: 5.967  Sterimol/L: 19.1188 
 
 Surface and Volume Properties
  Accessible surface: 677.516  Positive charged surface: 398.17  Negative charged surface: 279.346  Volume: 388.25
  Hydrophobic surface: 520.915  Hydrophilic surface: 156.601
 
 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.