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CHEMDIV-ZINC04668055

 MMsINC code: MMs00940559
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C27H27N3O2/c1-19(12-13-20-8-4-3-5-9-20)28-27(31)24-18-26(30-25-11-7-6-10-23(24)25)29-21-14-16-22(32-2)17-15-21/h3-11,14-19H,12-13H2,1-2H3,(H,28,31)(H,29,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.45986  SlogP: 5.73807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063734  Sterimol/B1: 2.30243  Sterimol/B2: 4.88793  Sterimol/B3: 5.63551
  Sterimol/B4: 8.59  Sterimol/L: 20.5026 
 
 Surface and Volume Properties
  Accessible surface: 757.452  Positive charged surface: 471.077  Negative charged surface: 281.197  Volume: 429.875
  Hydrophobic surface: 671.561  Hydrophilic surface: 85.891
 
 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: no related molecules available.