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ENAMINE-ZINC05071841

 MMsINC code: MMs01583092
Type: Tautomer
Formula: C23H20N4
SMILES:   [nH]1c2c(nc1/C(=C/c1cc(n(c1C)-c1ccc(cc1)C)C)/C#N)cccc2
InChI:   InChI=1/C23H20N4/c1-15-8-10-20(11-9-15)27-16(2)12-18(17(27)3)13-19(14-24)23-25-21-6-4-5-7-22(21)26-23/h4-13H,1-3H3,(H,25,26)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -5.53243  SlogP: 5.34304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214961  Sterimol/B1: 3.13733  Sterimol/B2: 3.27195  Sterimol/B3: 3.5263
  Sterimol/B4: 6.63775  Sterimol/L: 20.515 
 
 Surface and Volume Properties
  Accessible surface: 639.842  Positive charged surface: 361.84  Negative charged surface: 278.003  Volume: 357.625
  Hydrophobic surface: 544.336  Hydrophilic surface: 95.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01583091
ENAMINE-ZINC05071841