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AURORAFEINCHEMIE-ZINC02575945

 MMsINC code: MMs00454997
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccccc1C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(14-8-4-3-5-9-14)17-12-15-10-6-7-11-16(15)18-2/h3-11,13,17H,12H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.24648  SlogP: 2.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107431  Sterimol/B1: 2.12886  Sterimol/B2: 3.26468  Sterimol/B3: 4.37436
  Sterimol/B4: 7.56499  Sterimol/L: 13.9407 
 
 Surface and Volume Properties
  Accessible surface: 507.356  Positive charged surface: 342.229  Negative charged surface: 165.127  Volume: 266.5
  Hydrophobic surface: 474.708  Hydrophilic surface: 32.648
 
 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:


MMs00454996
AURORAFEINCHEMIE-ZINC02575945