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COMGENEX-ZINC06776855

 MMsINC code: MMs01209125
Type: Tautomer
Formula: C24H25N3O3
SMILES:   O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C24H25N3O3/c1-17-4-7-19(8-5-17)25-23(28)16-27-12-11-26-10-2-3-20(26)24(27)18-6-9-21-22(15-18)30-14-13-29-21/h2-10,15,24H,11-14,16H2,1H3,(H,25,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.38317  SlogP: 3.97332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863009  Sterimol/B1: 2.99429  Sterimol/B2: 5.02146  Sterimol/B3: 5.35643
  Sterimol/B4: 8.03491  Sterimol/L: 17.5298 
 
 Surface and Volume Properties
  Accessible surface: 690.347  Positive charged surface: 480.057  Negative charged surface: 210.289  Volume: 391
  Hydrophobic surface: 617.144  Hydrophilic surface: 73.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01209124
COMGENEX-ZINC06776855