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COMGENEX-ZINC06697010

 MMsINC code: MMs01188981
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(C(=O)c1ccccc1)CCc1ccccc1)CC
InChI:   InChI=1/C26H25N3O2/c1-2-23(24-27-22-16-10-9-15-21(22)25(30)28-24)29(18-17-19-11-5-3-6-12-19)26(31)20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3,(H,27,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.38428  SlogP: 4.62367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163266  Sterimol/B1: 2.31396  Sterimol/B2: 3.70778  Sterimol/B3: 5.09788
  Sterimol/B4: 8.16042  Sterimol/L: 16.9573 
 
 Surface and Volume Properties
  Accessible surface: 638.676  Positive charged surface: 380.067  Negative charged surface: 258.609  Volume: 398.375
  Hydrophobic surface: 536.943  Hydrophilic surface: 101.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.