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IBS-ZINC04729269

 MMsINC code: MMs01889936
Type: Neutral
Formula: C26H28N4
SMILES:   [nH]1c2c(c3c1cccc3)c(nc1CC(C\C(=N/N(C)c3ccccc3)\c12)(C)C)CC
InChI:   InChI=1/C26H28N4/c1-5-19-23-18-13-9-10-14-20(18)28-25(23)24-21(27-19)15-26(2,3)16-22(24)29-30(4)17-11-7-6-8-12-17/h6-14,28H,5,15-16H2,1-4H3/b29-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -6.22581  SlogP: 6.09134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135299  Sterimol/B1: 3.28245  Sterimol/B2: 4.48432  Sterimol/B3: 6.06986
  Sterimol/B4: 8.17043  Sterimol/L: 16.1149 
 
 Surface and Volume Properties
  Accessible surface: 669.435  Positive charged surface: 430.635  Negative charged surface: 230.024  Volume: 408.875
  Hydrophobic surface: 603.753  Hydrophilic surface: 65.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.