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CHEMDIV-ZINC04911294

 MMsINC code: MMs00964762
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NCCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C27H27N3O/c1-18-8-10-21(11-9-18)12-13-28-27(31)24-17-26(30-25-7-5-4-6-23(24)25)29-22-15-19(2)14-20(3)16-22/h4-11,14-17H,12-13H2,1-3H3,(H,28,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.30226  SlogP: 5.87613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316469  Sterimol/B1: 3.67559  Sterimol/B2: 3.73076  Sterimol/B3: 5.31956
  Sterimol/B4: 7.91059  Sterimol/L: 21.4013 
 
 Surface and Volume Properties
  Accessible surface: 747.861  Positive charged surface: 456.493  Negative charged surface: 286.562  Volume: 421
  Hydrophobic surface: 676.926  Hydrophilic surface: 70.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.