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NCID-ZINC01667181

 MMsINC code: MMs02303357
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccc(cc1)C([NH2+]C)Cc1ccccc1
InChI:   InChI=1/C16H19NO/c1-17-16(12-13-6-4-3-5-7-13)14-8-10-15(18-2)11-9-14/h3-11,16-17H,12H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9006 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: 0.112855  Sterimol/B1: 2.22161  Sterimol/B2: 2.41258  Sterimol/B3: 5.61433
  Sterimol/B4: 5.74608  Sterimol/L: 16.5733 
 
 Surface and Volume Properties
  Accessible surface: 509.211  Positive charged surface: 365.985  Negative charged surface: 143.226  Volume: 266.375
  Hydrophobic surface: 463.348  Hydrophilic surface: 45.863
 
 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:


MMs02303356
NCID-ZINC01667181