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IBS-ZINC02424956

 MMsINC code: MMs01859771
Type: Neutral
Formula: C20H18ClFN3O+
SMILES:   Clc1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(F)cc2)cc1
InChI:   InChI=1/C20H17ClFN3O/c21-15-5-9-17(10-6-15)23-19(26)13-24-12-18(25-11-1-2-20(24)25)14-3-7-16(22)8-4-14/h3-10,12H,1-2,11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.835 g/mol  logS: -5.39107  SlogP: 4.35277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884022  Sterimol/B1: 3.19984  Sterimol/B2: 3.58198  Sterimol/B3: 5.14798
  Sterimol/B4: 7.7754  Sterimol/L: 18.0917 
 
 Surface and Volume Properties
  Accessible surface: 617.816  Positive charged surface: 355.247  Negative charged surface: 262.569  Volume: 340.375
  Hydrophobic surface: 549.461  Hydrophilic surface: 68.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.