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ENAMINE-ZINC02639165

 MMsINC code: MMs01267907
Type: Ionized
Formula: C16H20NO+
SMILES:   OC(C[NH2+]C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(14-8-4-2-5-9-14)17-12-16(18)15-10-6-3-7-11-15/h2-11,13,16-18H,12H2,1H3/p+1/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.99356  SlogP: 2.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837868  Sterimol/B1: 2.22018  Sterimol/B2: 2.24422  Sterimol/B3: 4.73954
  Sterimol/B4: 6.25544  Sterimol/L: 16.1098 
 
 Surface and Volume Properties
  Accessible surface: 518.327  Positive charged surface: 321.716  Negative charged surface: 196.611  Volume: 265.875
  Hydrophobic surface: 450.987  Hydrophilic surface: 67.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01267906
ENAMINE-ZINC02639165