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ASINEX-ZINC05019259

 MMsINC code: MMs00437643
Type: Ionized
Formula: C18H24NO2+
SMILES:   O1CCCC1C[NH2+]Cc1c2c(ccc1OCC)cccc2
InChI:   InChI=1/C18H23NO2/c1-2-20-18-10-9-14-6-3-4-8-16(14)17(18)13-19-12-15-7-5-11-21-15/h3-4,6,8-10,15,19H,2,5,7,11-13H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -4.05148  SlogP: 2.7473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438414  Sterimol/B1: 2.54359  Sterimol/B2: 2.64167  Sterimol/B3: 3.84786
  Sterimol/B4: 8.05256  Sterimol/L: 15.7845 
 
 Surface and Volume Properties
  Accessible surface: 541.827  Positive charged surface: 390.387  Negative charged surface: 140.056  Volume: 300.25
  Hydrophobic surface: 497.71  Hydrophilic surface: 44.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00437642
ASINEX-ZINC05019259