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IBS-ZINC05455769

 MMsINC code: MMs01949899
Type: Tautomer
Formula: C27H27N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC=C)=C2N1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C27H27N5/c1-4-7-22-20(3)23(18-28)26-29-24-8-5-6-9-25(24)32(26)27(22)31-16-14-30(15-17-31)21-12-10-19(2)11-13-21/h4-6,8-13H,1,7,14-17H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.548 g/mol  logS: -6.76036  SlogP: 5.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791156  Sterimol/B1: 3.42949  Sterimol/B2: 4.02358  Sterimol/B3: 6.31316
  Sterimol/B4: 6.46811  Sterimol/L: 17.8743 
 
 Surface and Volume Properties
  Accessible surface: 685.237  Positive charged surface: 409.341  Negative charged surface: 275.896  Volume: 430
  Hydrophobic surface: 539.551  Hydrophilic surface: 145.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01949898
IBS-ZINC05455769