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ASINEX-ZINC00300119

 MMsINC code: MMs00113489
Type: Ionized
Formula: C16H20NO+
SMILES:   o1cccc1C[NH2+]C(CC=C)c1ccc(cc1)C
InChI:   InChI=1/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.78598  SlogP: 3.33072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132609  Sterimol/B1: 2.53281  Sterimol/B2: 3.67609  Sterimol/B3: 3.98151
  Sterimol/B4: 8.15507  Sterimol/L: 14.8344 
 
 Surface and Volume Properties
  Accessible surface: 530.527  Positive charged surface: 319.751  Negative charged surface: 210.775  Volume: 269.875
  Hydrophobic surface: 462.953  Hydrophilic surface: 67.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00113488
ASINEX-ZINC00300119