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CHEMBRIDGE-ZINC01180122

 MMsINC code: MMs00681891
Type: Neutral
Formula: C21H19N2+
SMILES:   [nH+]1c2c(n(Cc3ccc(cc3)C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C21H18N2/c1-16-11-13-17(14-12-16)15-23-20-10-6-5-9-19(20)22-21(23)18-7-3-2-4-8-18/h2-14H,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.397 g/mol  logS: -6.60168  SlogP: 4.74552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177608  Sterimol/B1: 2.23826  Sterimol/B2: 2.82048  Sterimol/B3: 4.70845
  Sterimol/B4: 9.17505  Sterimol/L: 13.8167 
 
 Surface and Volume Properties
  Accessible surface: 550.213  Positive charged surface: 350.472  Negative charged surface: 199.741  Volume: 316.75
  Hydrophobic surface: 505.086  Hydrophilic surface: 45.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00681892
CHEMBRIDGE-ZINC01180122