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CHEMBLOCK-ZINC01006882

 MMsINC code: MMs00510221
Type: Neutral
Formula: C21H21N2+
SMILES:   [nH+]1c2c(n(C(C)C)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C21H20N2/c1-15(2)23-20-13-6-5-12-19(20)22-21(23)14-17-10-7-9-16-8-3-4-11-18(16)17/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)=62.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.413 g/mol  logS: -5.84125  SlogP: 4.87577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211097  Sterimol/B1: 3.01036  Sterimol/B2: 3.1155  Sterimol/B3: 6.54686
  Sterimol/B4: 7.46048  Sterimol/L: 13.6692 
 
 Surface and Volume Properties
  Accessible surface: 562.548  Positive charged surface: 334.497  Negative charged surface: 220.216  Volume: 321.375
  Hydrophobic surface: 504.479  Hydrophilic surface: 58.069
 
 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


MMs00510222
CHEMBLOCK-ZINC01006882