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ASINEX-ZINC04942909

 MMsINC code: MMs00407311
Type: Ionized
Formula: C15H19N2O+
SMILES:   OC(C([NH2+]Cc1ncccc1)C)c1ccccc1
InChI:   InChI=1/C15H18N2O/c1-12(15(18)13-7-3-2-4-8-13)17-11-14-9-5-6-10-16-14/h2-10,12,15,17-18H,11H2,1H3/p+1/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -1.88834  SlogP: 1.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535819  Sterimol/B1: 2.11534  Sterimol/B2: 2.19208  Sterimol/B3: 4.6308
  Sterimol/B4: 5.69651  Sterimol/L: 16.5149 
 
 Surface and Volume Properties
  Accessible surface: 503.652  Positive charged surface: 338.487  Negative charged surface: 165.165  Volume: 259.375
  Hydrophobic surface: 432.753  Hydrophilic surface: 70.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00407310
ASINEX-ZINC04942909