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ENAMINE-ZINC03174787

 MMsINC code: MMs01295415
Type: Neutral
Formula: C20H16N3+
SMILES:   [nH+]1c2n(cc1-c1ccccc1)-c1c(CC2)ccc2c1nccc2
InChI:   InChI=1/C20H15N3/c1-2-5-14(6-3-1)17-13-23-18(22-17)11-10-16-9-8-15-7-4-12-21-19(15)20(16)23/h1-9,12-13H,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.369 g/mol  logS: -4.71702  SlogP: 3.60514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162129  Sterimol/B1: 2.58755  Sterimol/B2: 3.273  Sterimol/B3: 4.76238
  Sterimol/B4: 6.45588  Sterimol/L: 15.4959 
 
 Surface and Volume Properties
  Accessible surface: 532.405  Positive charged surface: 353.451  Negative charged surface: 174.014  Volume: 297.5
  Hydrophobic surface: 472.178  Hydrophilic surface: 60.227
 
 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


MMs01295416
ENAMINE-ZINC03174787