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IBS-ZINC00518578

 MMsINC code: MMs01744076
Type: Neutral
Formula: C18H25N2+
SMILES:   [NH+]12C(C3C(CCCC3)C1)C1Nc3c(C1CC2)cccc3
InChI:   InChI=1/C18H24N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h3-4,7-8,12-13,15,17-19H,1-2,5-6,9-11H2/p+1/t12-,13-,15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.412 g/mol  logS: -3.3482  SlogP: 2.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13038  Sterimol/B1: 2.29744  Sterimol/B2: 3.96026  Sterimol/B3: 4.93044
  Sterimol/B4: 5.64146  Sterimol/L: 13.6356 
 
 Surface and Volume Properties
  Accessible surface: 493.529  Positive charged surface: 390.188  Negative charged surface: 103.341  Volume: 286.375
  Hydrophobic surface: 455.163  Hydrophilic surface: 38.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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


MMs01744077
IBS-ZINC00518578