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IBS-ZINC05197707

 MMsINC code: MMs01928829
Type: Tautomer
Formula: C23H22N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)CCCC)C
InChI:   InChI=1/C23H22N4/c1-3-4-7-17-10-12-18(13-11-17)25-22-14-16(2)19(15-24)23-26-20-8-5-6-9-21(20)27(22)23/h5-6,8-14,25H,3-4,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -7.1137  SlogP: 5.60005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103658  Sterimol/B1: 3.41818  Sterimol/B2: 4.13393  Sterimol/B3: 5.72278
  Sterimol/B4: 8.42885  Sterimol/L: 17.7801 
 
 Surface and Volume Properties
  Accessible surface: 636.986  Positive charged surface: 394.234  Negative charged surface: 242.753  Volume: 362.625
  Hydrophobic surface: 506.252  Hydrophilic surface: 130.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs01928828
IBS-ZINC05197707