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ASINEX-ZINC04413462

 MMsINC code: MMs00334233
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(CC)c1cc(ccc1OCC)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C17H22N2O2/c1-3-20-16-8-7-14(10-17(16)21-4-2)11-19-13-15-6-5-9-18-12-15/h5-10,12,19H,3-4,11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.36593  SlogP: 2.6754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956707  Sterimol/B1: 2.46619  Sterimol/B2: 3.10935  Sterimol/B3: 5.24321
  Sterimol/B4: 8.41521  Sterimol/L: 16.5253 
 
 Surface and Volume Properties
  Accessible surface: 612.283  Positive charged surface: 468.238  Negative charged surface: 144.045  Volume: 304.625
  Hydrophobic surface: 512.681  Hydrophilic surface: 99.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00334232
ASINEX-ZINC04413462