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PUBCHEM-ZINC03213744

 MMsINC code: MMs03008161
Type: Neutral
Formula: C28H27N3O
SMILES:   OC(Cn1c2c(cccc2)c(c1-c1ccccc1)-c1ccccc1)Cn1nc(cc1C)C
InChI:   InChI=1/C28H27N3O/c1-20-17-21(2)31(29-20)19-24(32)18-30-26-16-10-9-15-25(26)27(22-11-5-3-6-12-22)28(30)23-13-7-4-8-14-23/h3-17,24,32H,18-19H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.93898  SlogP: 6.38254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140048  Sterimol/B1: 3.02451  Sterimol/B2: 5.5854  Sterimol/B3: 6.23901
  Sterimol/B4: 8.21574  Sterimol/L: 17.8308 
 
 Surface and Volume Properties
  Accessible surface: 706.35  Positive charged surface: 431.693  Negative charged surface: 270.55  Volume: 433.25
  Hydrophobic surface: 677.101  Hydrophilic surface: 29.249
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.