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ASINEX-ZINC00172228

 MMsINC code: MMs00084110
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]Cc1cc(ccc1)C
InChI:   InChI=1/C16H19NO/c1-13-4-3-5-15(10-13)12-17-11-14-6-8-16(18-2)9-7-14/h3-10,17H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.39319  SlogP: 2.80002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104058  Sterimol/B1: 2.27777  Sterimol/B2: 3.48764  Sterimol/B3: 4.48199
  Sterimol/B4: 6.21499  Sterimol/L: 16.27 
 
 Surface and Volume Properties
  Accessible surface: 532.068  Positive charged surface: 372.193  Negative charged surface: 159.874  Volume: 266.75
  Hydrophobic surface: 494.24  Hydrophilic surface: 37.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00084109
ASINEX-ZINC00172228