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IBS-ZINC00941786

 MMsINC code: MMs01758469
Type: Tautomer
Formula: C23H20N4
SMILES:   n12c(nc3c1cccc3)C(=C1C(CCCC1)=C2Nc1ccc(cc1)C)C#N
InChI:   InChI=1/C23H20N4/c1-15-10-12-16(13-11-15)25-22-18-7-3-2-6-17(18)19(14-24)23-26-20-8-4-5-9-21(20)27(22)23/h4-5,8-13,25H,2-3,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -6.51339  SlogP: 5.4902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131978  Sterimol/B1: 2.46121  Sterimol/B2: 2.46372  Sterimol/B3: 5.25758
  Sterimol/B4: 9.13874  Sterimol/L: 14.1349 
 
 Surface and Volume Properties
  Accessible surface: 591.136  Positive charged surface: 362.564  Negative charged surface: 228.572  Volume: 347.375
  Hydrophobic surface: 489.453  Hydrophilic surface: 101.683
 
 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: 0
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Parent related molecule:


MMs01758468
IBS-ZINC00941786