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CHEMBRIDGE-ZINC01169119

 MMsINC code: MMs00678870
Type: Neutral
Formula: C21H21N2+
SMILES:   [nH+]1c2c(n(Cc3cc4c(cc3)cccc4)c1C(C)C)cccc2
InChI:   InChI=1/C21H20N2/c1-15(2)21-22-19-9-5-6-10-20(19)23(21)14-16-11-12-17-7-3-4-8-18(17)13-16/h3-13,15H,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.413 g/mol  logS: -5.71581  SlogP: 5.0467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129218  Sterimol/B1: 2.36064  Sterimol/B2: 3.56789  Sterimol/B3: 5.10758
  Sterimol/B4: 7.28238  Sterimol/L: 15.3907 
 
 Surface and Volume Properties
  Accessible surface: 553.293  Positive charged surface: 342.665  Negative charged surface: 204.594  Volume: 321.5
  Hydrophobic surface: 483.438  Hydrophilic surface: 69.855
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00678871
CHEMBRIDGE-ZINC01169119