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IBS-ZINC05266793

 MMsINC code: MMs01935599
Type: Tautomer
Formula: C22H24N6
SMILES:   n12ncc(c1N=C(C)C(CC=C)=C2N1CCN(CC1)CC#N)-c1ccccc1
InChI:   InChI=1/C22H24N6/c1-3-7-19-17(2)25-21-20(18-8-5-4-6-9-18)16-24-28(21)22(19)27-14-12-26(11-10-23)13-15-27/h3-6,8-9,16H,1,7,11-15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.476 g/mol  logS: -5.02837  SlogP: 3.54198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949443  Sterimol/B1: 3.27319  Sterimol/B2: 3.36145  Sterimol/B3: 4.13249
  Sterimol/B4: 8.74578  Sterimol/L: 17.7363 
 
 Surface and Volume Properties
  Accessible surface: 650.475  Positive charged surface: 435.121  Negative charged surface: 215.354  Volume: 379.375
  Hydrophobic surface: 500.396  Hydrophilic surface: 150.079
 
 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: 1
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Parent related molecule:


MMs01935598
IBS-ZINC05266793