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ASINEX-ZINC05019939

 MMsINC code: MMs00438003
Type: Ionized
Formula: C19H23N2O+
SMILES:   O(CC)c1ccc(cc1)C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O/c1-2-22-17-9-7-15(8-10-17)13-20-12-11-16-14-21-19-6-4-3-5-18(16)19/h3-10,14,20-21H,2,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -3.59785  SlogP: 3.13907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245945  Sterimol/B1: 2.44382  Sterimol/B2: 4.21916  Sterimol/B3: 4.45157
  Sterimol/B4: 4.97158  Sterimol/L: 20.3162 
 
 Surface and Volume Properties
  Accessible surface: 619.47  Positive charged surface: 418.317  Negative charged surface: 196.024  Volume: 319.375
  Hydrophobic surface: 513.415  Hydrophilic surface: 106.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00438002
ASINEX-ZINC05019939