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PUBCHEM-ZINC06625709

 MMsINC code: MMs03827909
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C24H24N2O2/c1-15-12-17(14-16-8-10-18(11-9-16)26(2)3)23-20(13-15)22(24(27)28)19-6-4-5-7-21(19)25-23/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)/b17-14-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -5.37625  SlogP: 5.12187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758364  Sterimol/B1: 2.916  Sterimol/B2: 3.31705  Sterimol/B3: 4.02263
  Sterimol/B4: 9.03536  Sterimol/L: 15.4328 
 
 Surface and Volume Properties
  Accessible surface: 616.156  Positive charged surface: 415.599  Negative charged surface: 195.555  Volume: 371.875
  Hydrophobic surface: 505.019  Hydrophilic surface: 111.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03827910
PUBCHEM-ZINC06625709