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CHEMBRIDGE-ZINC01784752

 MMsINC code: MMs00697452
Type: Neutral
Formula: C22H31N2+
SMILES:   [NH+](CCCCN1c2c(CCc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C22H30N2/c1-3-23(4-2)17-9-10-18-24-21-13-7-5-11-19(21)15-16-20-12-6-8-14-22(20)24/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.504 g/mol  logS: -4.28651  SlogP: 3.62814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705307  Sterimol/B1: 2.47801  Sterimol/B2: 3.99834  Sterimol/B3: 4.88944
  Sterimol/B4: 8.39504  Sterimol/L: 15.9569 
 
 Surface and Volume Properties
  Accessible surface: 627.601  Positive charged surface: 443.184  Negative charged surface: 184.417  Volume: 364.5
  Hydrophobic surface: 561.06  Hydrophilic surface: 66.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00697453
CHEMBRIDGE-ZINC01784752