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PUBCHEM-ZINC01996698

 MMsINC code: MMs02839603
Type: Ionized
Formula: C18H21N2+
SMILES:   [NH+]1(CC(n2c3c(c4c2cccc4)cccc3)CCC1)C
InChI:   InChI=1/C18H20N2/c1-19-12-6-7-14(13-19)20-17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-5,8-11,14H,6-7,12-13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.84135  SlogP: 2.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149075  Sterimol/B1: 2.37025  Sterimol/B2: 5.65841  Sterimol/B3: 6.0707
  Sterimol/B4: 6.12789  Sterimol/L: 12.9005 
 
 Surface and Volume Properties
  Accessible surface: 505.685  Positive charged surface: 345.891  Negative charged surface: 149.013  Volume: 284.625
  Hydrophobic surface: 462.402  Hydrophilic surface: 43.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02839602
PUBCHEM-ZINC01996698