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CHEMBLOCK-ZINC01505125

 MMsINC code: MMs00528375
Type: Neutral
Formula: C21H19N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1C)C)=CC(C)=C2C#N
InChI:   InChI=1/C21H18N4/c1-13-8-9-17(15(3)10-13)23-20-11-14(2)16(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)=60.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.411 g/mol  logS: -5.70412  SlogP: 4.29342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871318  Sterimol/B1: 2.63322  Sterimol/B2: 5.21525  Sterimol/B3: 6.20644
  Sterimol/B4: 6.2286  Sterimol/L: 15.0807 
 
 Surface and Volume Properties
  Accessible surface: 591.839  Positive charged surface: 352.502  Negative charged surface: 239.337  Volume: 334
  Hydrophobic surface: 474.944  Hydrophilic surface: 116.895
 
 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


MMs00528376
CHEMBLOCK-ZINC01505125