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ENAMINE-ZINC03428945

 MMsINC code: MMs01436304
Type: Neutral
Formula: C25H24N2O2
SMILES:   O=C(N1Cc2c(CC1C(=O)Nc1cccc(C)c1C)cccc2)c1ccccc1
InChI:   InChI=1/C25H24N2O2/c1-17-9-8-14-22(18(17)2)26-24(28)23-15-20-12-6-7-13-21(20)16-27(23)25(29)19-10-4-3-5-11-19/h3-14,23H,15-16H2,1-2H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.00761  SlogP: 4.77561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168127  Sterimol/B1: 2.61564  Sterimol/B2: 5.84848  Sterimol/B3: 6.00625
  Sterimol/B4: 7.42272  Sterimol/L: 16.0642 
 
 Surface and Volume Properties
  Accessible surface: 656.127  Positive charged surface: 370.891  Negative charged surface: 285.236  Volume: 383.5
  Hydrophobic surface: 625.154  Hydrophilic surface: 30.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.