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COMGENEX-ZINC06704777

 MMsINC code: MMs01189104
Type: Neutral
Formula: C28H30N2O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1cc(ccc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C28H30N2O/c1-4-30-19-26(24-15-8-9-16-27(24)30)25(23-14-10-11-20(2)17-23)18-28(31)29-21(3)22-12-6-5-7-13-22/h5-17,19,21,25H,4,18H2,1-3H3,(H,29,31)/t21-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.561 g/mol  logS: -6.19701  SlogP: 6.73092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164384  Sterimol/B1: 2.32108  Sterimol/B2: 3.9186  Sterimol/B3: 8.01408
  Sterimol/B4: 8.28135  Sterimol/L: 17.4007 
 
 Surface and Volume Properties
  Accessible surface: 736.342  Positive charged surface: 454.727  Negative charged surface: 277.889  Volume: 436.5
  Hydrophobic surface: 663.981  Hydrophilic surface: 72.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.