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SIAL-ZINC05318738

 MMsINC code: MMs03929692
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N\C(=C\c1ccc(cc1)C)\C(=O)NCCCn1ccnc1)c1ccc(cc1)C
InChI:   InChI=1/C24H26N4O2/c1-18-4-8-20(9-5-18)16-22(27-23(29)21-10-6-19(2)7-11-21)24(30)26-12-3-14-28-15-13-25-17-28/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.48503  SlogP: 3.74374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532525  Sterimol/B1: 2.39766  Sterimol/B2: 3.0418  Sterimol/B3: 4.38314
  Sterimol/B4: 11.5346  Sterimol/L: 18.5906 
 
 Surface and Volume Properties
  Accessible surface: 731.023  Positive charged surface: 480.646  Negative charged surface: 250.377  Volume: 406.25
  Hydrophobic surface: 635.879  Hydrophilic surface: 95.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.