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CHEMBRIDGE-ZINC04980302

 MMsINC code: MMs00817767
Type: Ionized
Formula: C18H21ClFN2O+
SMILES:   Clc1cccc(F)c1C[NH+]1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C18H20ClFN2O/c1-23-15-5-2-4-14(12-15)22-10-8-21(9-11-22)13-16-17(19)6-3-7-18(16)20/h2-7,12H,8-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.83 g/mol  logS: -4.18218  SlogP: 2.6592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671285  Sterimol/B1: 2.56693  Sterimol/B2: 3.98091  Sterimol/B3: 4.4187
  Sterimol/B4: 6.64604  Sterimol/L: 16.7534 
 
 Surface and Volume Properties
  Accessible surface: 584.038  Positive charged surface: 381.145  Negative charged surface: 202.894  Volume: 321.5
  Hydrophobic surface: 549.363  Hydrophilic surface: 34.675
 
 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:


MMs00817766
CHEMBRIDGE-ZINC04980302