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CHEMBRIDGE-ZINC00945525

 MMsINC code: MMs00646941
Type: Neutral
Formula: C22H18N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(n1c3c(nc1)cccc3)=C(CC)C(C)=C2C#N
InChI:   InChI=1/C22H17N5/c1-3-15-14(2)16(12-23)21-25-18-9-5-7-11-20(18)27(21)22(15)26-13-24-17-8-4-6-10-19(17)26/h4-11,13H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.421 g/mol  logS: -6.11915  SlogP: 4.05997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183947  Sterimol/B1: 2.52547  Sterimol/B2: 3.35137  Sterimol/B3: 5.76972
  Sterimol/B4: 8.71244  Sterimol/L: 12.386 
 
 Surface and Volume Properties
  Accessible surface: 575.281  Positive charged surface: 330.727  Negative charged surface: 244.555  Volume: 348.25
  Hydrophobic surface: 427.918  Hydrophilic surface: 147.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00646942
CHEMBRIDGE-ZINC00945525