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ASINEX-ZINC04891800

 MMsINC code: MMs00396098
Type: Ionized
Formula: C14H17N2O+
SMILES:   O(C)c1ccc(cc1)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C14H16N2O/c1-17-14-6-4-12(5-7-14)9-16-11-13-3-2-8-15-10-13/h2-8,10,16H,9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.303 g/mol  logS: -1.66113  SlogP: 1.8866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961458  Sterimol/B1: 2.88617  Sterimol/B2: 3.21057  Sterimol/B3: 4.06338
  Sterimol/B4: 5.26912  Sterimol/L: 15.7439 
 
 Surface and Volume Properties
  Accessible surface: 489.922  Positive charged surface: 367.524  Negative charged surface: 122.398  Volume: 242.875
  Hydrophobic surface: 435.275  Hydrophilic surface: 54.647
 
 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:


MMs00396097
ASINEX-ZINC04891800