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IBS-ZINC00542645

 MMsINC code: MMs01751353
Type: Neutral
Formula: C21H19N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(cc(c1)C)C)=CC(C)=C2C#N
InChI:   InChI=1/C21H18N4/c1-13-8-14(2)10-16(9-13)23-20-11-15(3)17(12-22)21-24-18-6-4-5-7-19(18)25(20)21/h4-11,23H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.411 g/mol  logS: -6.01757  SlogP: 4.29342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975024  Sterimol/B1: 2.44688  Sterimol/B2: 4.67434  Sterimol/B3: 5.97934
  Sterimol/B4: 7.71523  Sterimol/L: 14.6366 
 
 Surface and Volume Properties
  Accessible surface: 600.906  Positive charged surface: 357.507  Negative charged surface: 243.398  Volume: 334.875
  Hydrophobic surface: 478.524  Hydrophilic surface: 122.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01751354
IBS-ZINC00542645