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AURORAFEINCHEMIE-ZINC00344018

 MMsINC code: MMs00446587
Type: Neutral
Formula: C22H19N4+
SMILES:   [nH+]1c2n(C=3N(CCC=3C(C)=C2C#N)c2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C22H18N4/c1-14-7-9-16(10-8-14)25-12-11-17-15(2)18(13-23)21-24-19-5-3-4-6-20(19)26(21)22(17)25/h3-10H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.422 g/mol  logS: -5.71495  SlogP: 4.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892158  Sterimol/B1: 2.79109  Sterimol/B2: 4.26321  Sterimol/B3: 4.45504
  Sterimol/B4: 7.29785  Sterimol/L: 15.2745 
 
 Surface and Volume Properties
  Accessible surface: 576.765  Positive charged surface: 361.389  Negative charged surface: 215.376  Volume: 340.75
  Hydrophobic surface: 464.899  Hydrophilic surface: 111.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00446588
AURORAFEINCHEMIE-ZINC00344018