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ASINEX-ZINC04413586

 MMsINC code: MMs00334357
Type: Ionized
Formula: C15H19N2O+
SMILES:   O(CC)c1ccc(cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C15H18N2O/c1-2-18-15-5-3-13(4-6-15)11-17-12-14-7-9-16-10-8-14/h3-10,17H,2,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -1.98834  SlogP: 2.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823593  Sterimol/B1: 3.42803  Sterimol/B2: 3.64411  Sterimol/B3: 4.56297
  Sterimol/B4: 4.79453  Sterimol/L: 16.6338 
 
 Surface and Volume Properties
  Accessible surface: 525.658  Positive charged surface: 388.466  Negative charged surface: 137.191  Volume: 261.75
  Hydrophobic surface: 450.048  Hydrophilic surface: 75.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00334356
ASINEX-ZINC04413586