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COMGENEX-ZINC05099297

 MMsINC code: MMs01175352
Type: Neutral
Formula: C26H24N2O
SMILES:   O=C(NCc1c2c(ccnc2)c(cc1)-c1ccccc1)C(CC)c1ccccc1
InChI:   InChI=1/C26H24N2O/c1-2-22(19-9-5-3-6-10-19)26(29)28-17-21-13-14-23(20-11-7-4-8-12-20)24-15-16-27-18-25(21)24/h3-16,18,22H,2,17H2,1H3,(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.491 g/mol  logS: -7.12349  SlogP: 5.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782758  Sterimol/B1: 2.18864  Sterimol/B2: 3.23716  Sterimol/B3: 6.41565
  Sterimol/B4: 6.62636  Sterimol/L: 20.3789 
 
 Surface and Volume Properties
  Accessible surface: 686.905  Positive charged surface: 417.196  Negative charged surface: 256.76  Volume: 389.875
  Hydrophobic surface: 616.791  Hydrophilic surface: 70.114
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.