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ENAMINE-ZINC05072097

 MMsINC code: MMs01583246
Type: Neutral
Formula: C24H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1c3c(cc4c1cccc4)cccc3)/C#N)cccc2
InChI:   InChI=1/C24H15N3/c25-15-18(24-26-22-11-5-6-12-23(22)27-24)14-21-19-9-3-1-7-16(19)13-17-8-2-4-10-20(17)21/h1-14H,(H,26,27)/p+1/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.413 g/mol  logS: -8.00201  SlogP: 5.35258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747427  Sterimol/B1: 2.4878  Sterimol/B2: 4.0124  Sterimol/B3: 4.99016
  Sterimol/B4: 9.80563  Sterimol/L: 16.1523 
 
 Surface and Volume Properties
  Accessible surface: 609.999  Positive charged surface: 324.392  Negative charged surface: 270.978  Volume: 348.375
  Hydrophobic surface: 495.674  Hydrophilic surface: 114.325
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01583247
ENAMINE-ZINC05072097