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CHEMDIV-ZINC05022732

 MMsINC code: MMs00979571
Type: Neutral
Formula: C19H25N2+
SMILES:   [nH+]1c2c(CCCC2)c(N2CC(CCC2)C)c2c1cccc2
InChI:   InChI=1/C19H24N2/c1-14-7-6-12-21(13-14)19-15-8-2-4-10-17(15)20-18-11-5-3-9-16(18)19/h2,4,8,10,14H,3,5-7,9,11-13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.92117  SlogP: 3.76894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170122  Sterimol/B1: 2.47967  Sterimol/B2: 5.96531  Sterimol/B3: 6.01927
  Sterimol/B4: 6.3065  Sterimol/L: 12.3773 
 
 Surface and Volume Properties
  Accessible surface: 523.638  Positive charged surface: 396.763  Negative charged surface: 123.291  Volume: 305.125
  Hydrophobic surface: 469.339  Hydrophilic surface: 54.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00979572
CHEMDIV-ZINC05022732