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ASINEX-ZINC02391803

 MMsINC code: MMs00270792
Type: Ionized
Formula: C16H18NO+
SMILES:   O(C)c1cc(ccc1)C1[NH2+]CCc2c1cccc2
InChI:   InChI=1/C16H17NO/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16/h2-8,11,16-17H,9-10H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.326 g/mol  logS: -3.10314  SlogP: 1.99957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109712  Sterimol/B1: 2.60551  Sterimol/B2: 4.98489  Sterimol/B3: 5.02147
  Sterimol/B4: 5.12506  Sterimol/L: 14.1679 
 
 Surface and Volume Properties
  Accessible surface: 481.464  Positive charged surface: 350.129  Negative charged surface: 131.335  Volume: 257.125
  Hydrophobic surface: 437.559  Hydrophilic surface: 43.905
 
 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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Parent related molecule:


MMs00270791
ASINEX-ZINC02391803