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FDA-ZINC00113410

 MMsINC code: MMs01725102
Type: Neutral
Formula: C16H20ClN2+
SMILES:   Clc1ccc(cc1)C(CC[NH+](C)C)c1ncccc1
InChI:   InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.803 g/mol  logS: -2.76671  SlogP: 2.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138144  Sterimol/B1: 3.48388  Sterimol/B2: 3.74272  Sterimol/B3: 4.51754
  Sterimol/B4: 6.8576  Sterimol/L: 14.7359 
 
 Surface and Volume Properties
  Accessible surface: 537.272  Positive charged surface: 360.37  Negative charged surface: 176.903  Volume: 287.375
  Hydrophobic surface: 472.911  Hydrophilic surface: 64.361
 
 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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Ions/Tautomers related molecules


MMs01725103
FDA-ZINC00113410