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PEAKDALE-ZINC04228645

 MMsINC code: MMs02615728
Type: Tautomer
Formula: C26H25N5
SMILES:   n1c(cc(nc1-c1ccccc1)N1CCN(CC1)C)-c1cc(cnc1)-c1ccccc1
InChI:   InChI=1/C26H25N5/c1-30-12-14-31(15-13-30)25-17-24(28-26(29-25)21-10-6-3-7-11-21)23-16-22(18-27-19-23)20-8-4-2-5-9-20/h2-11,16-19H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.521 g/mol  logS: -6.82222  SlogP: 4.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121488  Sterimol/B1: 2.7291  Sterimol/B2: 3.41979  Sterimol/B3: 3.76106
  Sterimol/B4: 10.0341  Sterimol/L: 19.9115 
 
 Surface and Volume Properties
  Accessible surface: 706.752  Positive charged surface: 462.257  Negative charged surface: 220.877  Volume: 412
  Hydrophobic surface: 647.728  Hydrophilic surface: 59.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02615727
PEAKDALE-ZINC04228645