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FDA-ZINC02034754

 MMsINC code: MMs01725787
Type: Ionized
Formula: C18H23ClNO+
SMILES:   Clc1ccc(cc1)C(OCC[NH+](C)C)(C)c1ccccc1
InChI:   InChI=1/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.841 g/mol  logS: -4.20398  SlogP: 3.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306208  Sterimol/B1: 2.09527  Sterimol/B2: 5.26803  Sterimol/B3: 5.88658
  Sterimol/B4: 6.80469  Sterimol/L: 13.7694 
 
 Surface and Volume Properties
  Accessible surface: 550.111  Positive charged surface: 364.749  Negative charged surface: 185.362  Volume: 317.75
  Hydrophobic surface: 494.372  Hydrophilic surface: 55.739
 
 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:


MMs01725786
FDA-ZINC02034754