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CHEMDIV-ZINC02919432

 MMsINC code: MMs00891156
Type: Neutral
Formula: C27H27N3O
SMILES:   O(CC)c1ccc(cc1)C1n2c3c(nc2NC(=C1)c1ccc(cc1)C(C)C)cccc3
InChI:   InChI=1/C27H27N3O/c1-4-31-22-15-13-21(14-16-22)26-17-24(20-11-9-19(10-12-20)18(2)3)29-27-28-23-7-5-6-8-25(23)30(26)27/h5-18,26H,4H2,1-3H3,(H,28,29)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -8.23475  SlogP: 6.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897619  Sterimol/B1: 2.18854  Sterimol/B2: 2.77116  Sterimol/B3: 5.34081
  Sterimol/B4: 12.2279  Sterimol/L: 17.4728 
 
 Surface and Volume Properties
  Accessible surface: 726.336  Positive charged surface: 454.174  Negative charged surface: 272.162  Volume: 418.5
  Hydrophobic surface: 596.355  Hydrophilic surface: 129.981
 
 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.