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CHEMBRIDGE-ZINC01127720

 MMsINC code: MMs00666242
Type: Neutral
Formula: C24H24N2O2
SMILES:   O=C(NCc1ccccc1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C24H24N2O2/c1-2-22(19-11-7-4-8-12-19)24(28)26-21-15-13-20(14-16-21)23(27)25-17-18-9-5-3-6-10-18/h3-16,22H,2,17H2,1H3,(H,25,27)(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -6.04736  SlogP: 5.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852308  Sterimol/B1: 2.17986  Sterimol/B2: 3.00225  Sterimol/B3: 7.15563
  Sterimol/B4: 7.27629  Sterimol/L: 18.436 
 
 Surface and Volume Properties
  Accessible surface: 695.386  Positive charged surface: 414.055  Negative charged surface: 281.332  Volume: 380.25
  Hydrophobic surface: 595.003  Hydrophilic surface: 100.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.