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NCID-ZINC01667179

 MMsINC code: MMs02303353
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccc(cc1)CC([NH2+]C)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-17-16(14-6-4-3-5-7-14)12-13-8-10-15(18-2)11-9-13/h3-11,16-17H,12H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.98074  SlogP: 2.26767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111129  Sterimol/B1: 2.10615  Sterimol/B2: 2.51224  Sterimol/B3: 4.89117
  Sterimol/B4: 5.80924  Sterimol/L: 16.5754 
 
 Surface and Volume Properties
  Accessible surface: 511.017  Positive charged surface: 367.873  Negative charged surface: 143.144  Volume: 268.125
  Hydrophobic surface: 464.788  Hydrophilic surface: 46.229
 
 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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MMs02303352
NCID-ZINC01667179