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ASINEX-ZINC05023224

 MMsINC code: MMs00438341
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccc(cc1)CC(C[NH3+])c1ccccc1
InChI:   InChI=1/C16H19NO/c1-18-16-9-7-13(8-10-16)11-15(12-17)14-5-3-2-4-6-14/h2-10,15H,11-12,17H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.84119  SlogP: 2.26337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13205  Sterimol/B1: 3.32849  Sterimol/B2: 3.88313  Sterimol/B3: 4.56523
  Sterimol/B4: 6.07067  Sterimol/L: 13.8075 
 
 Surface and Volume Properties
  Accessible surface: 498.769  Positive charged surface: 369.996  Negative charged surface: 128.773  Volume: 267.75
  Hydrophobic surface: 417.859  Hydrophilic surface: 80.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00438340
ASINEX-ZINC05023224