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IFLAB-ZINC04278794

 MMsINC code: MMs02035079
Type: Tautomer
Formula: C26H26N4
SMILES:   n1nc(N2CCN(CC2)Cc2ccccc2)c2c(cccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C26H26N4/c1-20-11-13-22(14-12-20)25-23-9-5-6-10-24(23)26(28-27-25)30-17-15-29(16-18-30)19-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -6.91984  SlogP: 5.19382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528221  Sterimol/B1: 2.78158  Sterimol/B2: 4.22899  Sterimol/B3: 4.36733
  Sterimol/B4: 8.21986  Sterimol/L: 20.1361 
 
 Surface and Volume Properties
  Accessible surface: 701.924  Positive charged surface: 435.082  Negative charged surface: 254.226  Volume: 404.5
  Hydrophobic surface: 654.957  Hydrophilic surface: 46.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02035078
IFLAB-ZINC04278794