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CHEMDIV-ZINC04135821

 MMsINC code: MMs00928581
Type: Tautomer
Formula: C25H27N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2NCCCN(C)C
InChI:   InChI=1/C25H27N5/c1-18-20(16-19-10-5-4-6-11-19)24(27-14-9-15-29(2)3)30-23-13-8-7-12-22(23)28-25(30)21(18)17-26/h4-8,10-13,27H,9,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.526 g/mol  logS: -5.20888  SlogP: 4.29955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144384  Sterimol/B1: 2.15842  Sterimol/B2: 5.80793  Sterimol/B3: 6.20692
  Sterimol/B4: 7.03332  Sterimol/L: 15.4746 
 
 Surface and Volume Properties
  Accessible surface: 675.751  Positive charged surface: 436.078  Negative charged surface: 239.673  Volume: 406.625
  Hydrophobic surface: 573.876  Hydrophilic surface: 101.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00928580
CHEMDIV-ZINC04135821