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ASINEX-ZINC02648418

 MMsINC code: MMs00275931
Type: Ionized
Formula: C19H24NO2+
SMILES:   O1CCCC1C[NH2+]Cc1c2c(ccc1OCC=C)cccc2
InChI:   InChI=1/C19H23NO2/c1-2-11-22-19-10-9-15-6-3-4-8-17(15)18(19)14-20-13-16-7-5-12-21-16/h2-4,6,8-10,16,20H,1,5,7,11-14H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -4.2205  SlogP: 2.9134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105729  Sterimol/B1: 2.097  Sterimol/B2: 2.68092  Sterimol/B3: 4.90424
  Sterimol/B4: 10.5466  Sterimol/L: 14.7614 
 
 Surface and Volume Properties
  Accessible surface: 589.019  Positive charged surface: 405.596  Negative charged surface: 172.903  Volume: 316.125
  Hydrophobic surface: 514.135  Hydrophilic surface: 74.884
 
 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:


MMs00275930
ASINEX-ZINC02648418